2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide

C76H94N20O10S2 — CID 130424338

IUPAC2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide
SMILESNC(=O)NCCCC(N)C(=O)N(CCc1c[nH]c2ccc(-c3ccc4c(CCN(CC(=O)N(CC(=O)NCCS)Cc5cccnc5)C(=O)CN(Cc5cccnc5)C(=O)C(N)CCCNC(N)=O)c[nH]c4c3)cc12)CC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCCS)Cc1cccnc1
InChIInChI=1S/C76H94N20O10S2/c77-62(12-6-25-86-75(79)105)73(103)93(48-72(102)95(43-52-9-4-23-82-37-52)49-69(99)91(45-67(97)84-27-32-107)29-19-56-39-88-64-14-2-1-11-59(56)64)31-21-58-41-89-65-18-16-54(34-61(58)65)55-15-17-60-57(40-90-66(60)35-55)20-30-92(47-71(101)94(46-68(98)85-28-33-108)42-51-8-3-22-81-36-51)70(100)50-96(44-53-10-5-24-83-38-53)74(104)63(78)13-7-26-87-76(80)106/h1-5,8-11,14-18,22-24,34-41,62-63,88-90,107-108H,6-7,12-13,19-21,25-33,42-50,77-78H2,(H,84,97)(H,85,98)(H3,79,86,105)(H3,80,87,106)
InChIKeyDMHRKYUFOLPSSJ-UHFFFAOYSA-N
MW1511.85 g/mol
LogP3.53
Rot. Bonds42

About 2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide

2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide (PubChem CID 130424338) has the molecular formula C76H94N20O10S2 and a molecular weight of 1511.85 g/mol. Its IUPAC name is 2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide.

Molecular Properties

Compound Name2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide
PubChem CID130424338
Molecular FormulaC76H94N20O10S2
Molecular Weight1511.85 g/mol
Exact Mass1510.69
IUPAC Name2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide
SMILESNC(=O)NCCCC(N)C(=O)N(CCc1c[nH]c2ccc(-c3ccc4c(CCN(CC(=O)N(CC(=O)NCCS)Cc5cccnc5)C(=O)CN(Cc5cccnc5)C(=O)C(N)CCCNC(N)=O)c[nH]c4c3)cc12)CC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCCS)Cc1cccnc1
InChIInChI=1S/C76H94N20O10S2/c77-62(12-6-25-86-75(79)105)73(103)93(48-72(102)95(43-52-9-4-23-82-37-52)49-69(99)91(45-67(97)84-27-32-107)29-19-56-39-88-64-14-2-1-11-59(56)64)31-21-58-41-89-65-18-16-54(34-61(58)65)55-15-17-60-57(40-90-66(60)35-55)20-30-92(47-71(101)94(46-68(98)85-28-33-108)42-51-8-3-22-81-36-51)70(100)50-96(44-53-10-5-24-83-38-53)74(104)63(78)13-7-26-87-76(80)106/h1-5,8-11,14-18,22-24,34-41,62-63,88-90,107-108H,6-7,12-13,19-21,25-33,42-50,77-78H2,(H,84,97)(H,85,98)(H3,79,86,105)(H3,80,87,106)
InChIKeyDMHRKYUFOLPSSJ-UHFFFAOYSA-N
XLogP3.53
TPSA428.38 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.85
LogP ≤ 53.53
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide?
The IUPAC name of 2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide (CID 130424338) is 2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide.
What is the SMILES notation for 2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide?
The canonical SMILES for 2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide is NC(=O)NCCCC(N)C(=O)N(CCc1c[nH]c2ccc(-c3ccc4c(CCN(CC(=O)N(CC(=O)NCCS)Cc5cccnc5)C(=O)CN(Cc5cccnc5)C(=O)C(N)CCCNC(N)=O)c[nH]c4c3)cc12)CC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCCS)Cc1cccnc1.
What is the InChIKey of 2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide?
The InChIKey is DMHRKYUFOLPSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H94N20O10S2/c77-62(12-6-25-86-75(79)105)73(103)93(48-72(102)95(43-52-9-4-23-82-37-52)49-69(99)91(45-67(97)84-27-32-107)29-19-56-39-88-64-14-2-1-11-59(56)64)31-21-58-41-89-65-18-16-54(34-61(58)65)55-15-17-60-57(40-90-66(60)35-55)20-30-92(47-71(101)94(46-68(98)85-28-33-108)42-51-8-3-22-81-36-51)70(100)50-96(44-53-10-5-24-83-38-53)74(104)63(78)13-7-26-87-76(80)106/h1-5,8-11,14-18,22-24,34-41,62-63,88-90,107-108H,6-7,12-13,19-21,25-33,42-50,77-78H2,(H,84,97)(H,85,98)(H3,79,86,105)(H3,80,87,106).
What are the key properties of 2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide?
2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide has a molecular weight of 1511.85 g/mol, XLogP of 3.53, 42 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[5-[3-[2-[[2-[[2-amino-5-(carbamoylamino)pentanoyl]-(pyridin-3-ylmethyl)amino]acetyl]-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]ethyl]-1H-indol-6-yl]-1H-indol-3-yl]ethyl]-5-(carbamoylamino)-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 130424338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).