[4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate

[4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate (PubChem CID 149054494) has the molecular formula C82H119N7O18 and a molecular weight of 1490.88 g/mol. Its IUPAC name is [4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate.

Molecular Properties

Compound Name	[4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate
PubChem CID	149054494
Molecular Formula	C82H119N7O18
Molecular Weight	1490.88 g/mol
Exact Mass	1489.86
IUPAC Name	[4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate
SMILES	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)NCCCC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)CC(=O)[C@@H](CC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc2cc(OC)ccc2c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChI	InChI=1S/C82H119N7O18/c1-16-53(8)78(87(12)81(101)65(51(4)5)45-69(93)77(52(6)7)86(10)11)71(104-14)46-75(98)89-48-63(44-66(89)79(105-15)54(9)80(100)85-47-70(94)60-32-31-58-41-62(103-13)34-33-57(58)40-60)107-82(102)84-37-22-26-76(99)106-49-56-29-27-55(28-30-56)39-67(91)59(23-19-20-25-72(83)95)42-68(92)64(50(2)3)43-61(90)24-18-17-21-38-88-73(96)35-36-74(88)97/h27-36,40-41,50-54,59,63-66,71,77-79H,16-26,37-39,42-49H2,1-15H3,(H2,83,95)(H,84,102)(H,85,100)/t53-,54+,59+,63-,64-,65-,66-,71+,77-,78-,79+/m0/s1
InChIKey	QKLXLCRMUZHZCS-IVZGBOIPSA-N
XLogP	9.56
TPSA	331.10 Å²
H-Bond Donors	3
H-Bond Acceptors	19
Rotatable Bonds	49
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.88
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	3
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 [4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate 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 [4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate?

The IUPAC name of [4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate (CID 149054494) is [4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate.

What is the SMILES notation for [4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate?

The canonical SMILES for [4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)NCCCC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)CC(=O)[C@@H](CC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc2cc(OC)ccc2c1)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 [4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate?

The InChIKey is QKLXLCRMUZHZCS-IVZGBOIPSA-N. The full InChI is InChI=1S/C82H119N7O18/c1-16-53(8)78(87(12)81(101)65(51(4)5)45-69(93)77(52(6)7)86(10)11)71(104-14)46-75(98)89-48-63(44-66(89)79(105-15)54(9)80(100)85-47-70(94)60-32-31-58-41-62(103-13)34-33-57(58)40-60)107-82(102)84-37-22-26-76(99)106-49-56-29-27-55(28-30-56)39-67(91)59(23-19-20-25-72(83)95)42-68(92)64(50(2)3)43-61(90)24-18-17-21-38-88-73(96)35-36-74(88)97/h27-36,40-41,50-54,59,63-66,71,77-79H,16-26,37-39,42-49H2,1-15H3,(H2,83,95)(H,84,102)(H,85,100)/t53-,54+,59+,63-,64-,65-,66-,71+,77-,78-,79+/m0/s1.

What are the key properties of [4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate?

Where does this data come from?

All data for [4-[(3R,6S)-3-(5-amino-5-oxopentyl)-13-(2,5-dioxopyrrol-1-yl)-2,5,8-trioxo-6-propan-2-yltridecyl]phenyl]methyl 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-(6-methoxynaphthalen-2-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate is sourced from PubChem (CID 149054494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).