N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide

C106H135N25O14S3 — CID 130425622

IUPACN-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide
SMILESCOCCN(CC(=O)N(CCCN)CC(=O)N(CCc1c[nH]c2c(-c3ccc(CN(CC(=O)NCCS)C(=O)CN(CCOC)C(=O)CN(CCCN)C(=O)CNCCc4c[nH]c5cc(-c6ccc(CNCC(=O)N(CCc7c[nH]c8ccccc78)CC(=O)N(CC(=O)N(CCc7c[nH]c8ccccc78)CC(=O)NCCS)Cc7cccnc7)cn6)ccc45)cn3)cccc12)CC(=O)NCCS)C(=O)CNCc1cccnc1
InChIInChI=1S/C106H135N25O14S3/c1-144-45-43-128(99(137)63-112-52-75-12-8-32-109-51-75)71-100(138)124(39-11-31-108)70-101(139)125(66-94(132)114-35-47-146)41-29-83-60-122-106-87(83)16-7-17-88(106)92-25-21-78(56-118-92)65-130(68-96(134)116-37-49-148)104(142)73-129(44-46-145-2)102(140)69-123(38-10-30-107)97(135)61-111-34-26-80-57-121-93-50-79(22-23-86(80)93)89-24-20-76(55-117-89)53-113-62-98(136)127(42-28-82-59-120-91-19-6-4-15-85(82)91)72-105(143)131(64-77-13-9-33-110-54-77)74-103(141)126(67-95(133)115-36-48-147)40-27-81-58-119-90-18-5-3-14-84(81)90/h3-9,12-25,32-33,50-51,54-60,111-113,119-122,146-148H,10-11,26-31,34-49,52-53,61-74,107-108H2,1-2H3,(H,114,132)(H,115,133)(H,116,134)
InChIKeyPGORVGXRUFBLDQ-UHFFFAOYSA-N
MW2079.61 g/mol
LogP4.55
Rot. Bonds64

About N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide

N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide (PubChem CID 130425622) has the molecular formula C106H135N25O14S3 and a molecular weight of 2079.61 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide
PubChem CID130425622
Molecular FormulaC106H135N25O14S3
Molecular Weight2079.61 g/mol
Exact Mass2077.98
IUPAC NameN-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide
SMILESCOCCN(CC(=O)N(CCCN)CC(=O)N(CCc1c[nH]c2c(-c3ccc(CN(CC(=O)NCCS)C(=O)CN(CCOC)C(=O)CN(CCCN)C(=O)CNCCc4c[nH]c5cc(-c6ccc(CNCC(=O)N(CCc7c[nH]c8ccccc78)CC(=O)N(CC(=O)N(CCc7c[nH]c8ccccc78)CC(=O)NCCS)Cc7cccnc7)cn6)ccc45)cn3)cccc12)CC(=O)NCCS)C(=O)CNCc1cccnc1
InChIInChI=1S/C106H135N25O14S3/c1-144-45-43-128(99(137)63-112-52-75-12-8-32-109-51-75)71-100(138)124(39-11-31-108)70-101(139)125(66-94(132)114-35-47-146)41-29-83-60-122-106-87(83)16-7-17-88(106)92-25-21-78(56-118-92)65-130(68-96(134)116-37-49-148)104(142)73-129(44-46-145-2)102(140)69-123(38-10-30-107)97(135)61-111-34-26-80-57-121-93-50-79(22-23-86(80)93)89-24-20-76(55-117-89)53-113-62-98(136)127(42-28-82-59-120-91-19-6-4-15-85(82)91)72-105(143)131(64-77-13-9-33-110-54-77)74-103(141)126(67-95(133)115-36-48-147)40-27-81-58-119-90-18-5-3-14-84(81)90/h3-9,12-25,32-33,50-51,54-60,111-113,119-122,146-148H,10-11,26-31,34-49,52-53,61-74,107-108H2,1-2H3,(H,114,132)(H,115,133)(H,116,134)
InChIKeyPGORVGXRUFBLDQ-UHFFFAOYSA-N
XLogP4.55
TPSA491.40 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds64
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002079.61
LogP ≤ 54.55
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide?
The IUPAC name of N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide (CID 130425622) is N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide?
The canonical SMILES for N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide is COCCN(CC(=O)N(CCCN)CC(=O)N(CCc1c[nH]c2c(-c3ccc(CN(CC(=O)NCCS)C(=O)CN(CCOC)C(=O)CN(CCCN)C(=O)CNCCc4c[nH]c5cc(-c6ccc(CNCC(=O)N(CCc7c[nH]c8ccccc78)CC(=O)N(CC(=O)N(CCc7c[nH]c8ccccc78)CC(=O)NCCS)Cc7cccnc7)cn6)ccc45)cn3)cccc12)CC(=O)NCCS)C(=O)CNCc1cccnc1.
What is the InChIKey of N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide?
The InChIKey is PGORVGXRUFBLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H135N25O14S3/c1-144-45-43-128(99(137)63-112-52-75-12-8-32-109-51-75)71-100(138)124(39-11-31-108)70-101(139)125(66-94(132)114-35-47-146)41-29-83-60-122-106-87(83)16-7-17-88(106)92-25-21-78(56-118-92)65-130(68-96(134)116-37-49-148)104(142)73-129(44-46-145-2)102(140)69-123(38-10-30-107)97(135)61-111-34-26-80-57-121-93-50-79(22-23-86(80)93)89-24-20-76(55-117-89)53-113-62-98(136)127(42-28-82-59-120-91-19-6-4-15-85(82)91)72-105(143)131(64-77-13-9-33-110-54-77)74-103(141)126(67-95(133)115-36-48-147)40-27-81-58-119-90-18-5-3-14-84(81)90/h3-9,12-25,32-33,50-51,54-60,111-113,119-122,146-148H,10-11,26-31,34-49,52-53,61-74,107-108H2,1-2H3,(H,114,132)(H,115,133)(H,116,134).
What are the key properties of N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide?
N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide has a molecular weight of 2079.61 g/mol, XLogP of 4.55, 64 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[2-[[2-[[6-[3-[2-[[2-[3-aminopropyl-[2-[2-methoxyethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]acetyl]-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]-1H-indol-7-yl]-3-pyridinyl]methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-[2-[6-[5-[[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-indol-3-yl]ethylamino]acetamide is sourced from PubChem (CID 130425622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).