2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 159224876) has the molecular formula C79H120N8O18S and a molecular weight of 1501.93 g/mol. Its IUPAC name is 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name	2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID	159224876
Molecular Formula	C79H120N8O18S
Molecular Weight	1501.93 g/mol
Exact Mass	1500.84
IUPAC Name	2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
SMILES	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](NC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)O)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1cccc(OC)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChI	InChI=1S/C79H120N8O18S/c1-16-50(8)72(85(12)76(99)59(48(4)5)39-63(90)71(49(6)7)84(10)11)65(103-14)40-68(93)87-44-55(37-61(87)73(104-15)51(9)74(97)81-43-64(91)54-23-22-25-57(36-54)102-13)82-78(101)105-45-53-30-28-52(29-31-53)35-62(89)60(26-19-20-27-67(80)92)83-75(98)58(47(2)3)38-56(88)24-18-17-21-34-86-69(94)41-66(77(86)100)106-46-79(32-33-79)42-70(95)96/h22-23,25,28-31,36,47-51,55,58-61,65-66,71-73H,16-21,24,26-27,32-35,37-46H2,1-15H3,(H2,80,92)(H,81,97)(H,82,101)(H,83,98)(H,95,96)/t50-,51+,55-,58-,59-,60-,61-,65+,66?,71-,72-,73+/m0/s1
InChIKey	KSDVQAJQMIRZJX-KLXGVPHZSA-N
XLogP	8.19
TPSA	354.13 Å²
H-Bond Donors	5
H-Bond Acceptors	19
Rotatable Bonds	49
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.93
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid (CID 159224876) is 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](NC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)O)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1cccc(OC)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?

The InChIKey is KSDVQAJQMIRZJX-KLXGVPHZSA-N. The full InChI is InChI=1S/C79H120N8O18S/c1-16-50(8)72(85(12)76(99)59(48(4)5)39-63(90)71(49(6)7)84(10)11)65(103-14)40-68(93)87-44-55(37-61(87)73(104-15)51(9)74(97)81-43-64(91)54-23-22-25-57(36-54)102-13)82-78(101)105-45-53-30-28-52(29-31-53)35-62(89)60(26-19-20-27-67(80)92)83-75(98)58(47(2)3)38-56(88)24-18-17-21-34-86-69(94)41-66(77(86)100)106-46-79(32-33-79)42-70(95)96/h22-23,25,28-31,36,47-51,55,58-61,65-66,71-73H,16-21,24,26-27,32-35,37-46H2,1-15H3,(H2,80,92)(H,81,97)(H,82,101)(H,83,98)(H,95,96)/t50-,51+,55-,58-,59-,60-,61-,65+,66?,71-,72-,73+/m0/s1.

What are the key properties of 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?

Where does this data come from?

All data for 2-[1-[[1-[(8S)-8-[[(3S)-8-amino-1-[4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-1-methoxy-3-[[2-(3-methoxyphenyl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]-2,8-dioxooctan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 159224876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).