(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C51H79N7O10 — CID 89428083

IUPAC(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C51H79N7O10/c1-12-33(6)46(56(9)45(32(4)5)50(64)54-49(63)44(31(2)3)55(8)25-17-13-14-18-26-58-41(59)23-24-42(58)60)40(67-10)29-43(61)57-27-19-22-39(57)47(68-11)34(7)48(62)53-38(51(65)66)28-35-30-52-37-21-16-15-20-36(35)37/h15-16,20-21,23-24,30-34,38-40,44-47,52H,12-14,17-19,22,25-29H2,1-11H3,(H,53,62)(H,65,66)(H,54,63,64)/t33-,34+,38-,39-,40+,44-,45-,46-,47+/m0/s1
InChIKeyGSFOHJBZGBEUGU-TZRGUGFNSA-N
MW950.23 g/mol
LogP4.78
Rot. Bonds28

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 89428083) has the molecular formula C51H79N7O10 and a molecular weight of 950.23 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID89428083
Molecular FormulaC51H79N7O10
Molecular Weight950.23 g/mol
Exact Mass949.59
IUPAC Name(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C51H79N7O10/c1-12-33(6)46(56(9)45(32(4)5)50(64)54-49(63)44(31(2)3)55(8)25-17-13-14-18-26-58-41(59)23-24-42(58)60)40(67-10)29-43(61)57-27-19-22-39(57)47(68-11)34(7)48(62)53-38(51(65)66)28-35-30-52-37-21-16-15-20-36(35)37/h15-16,20-21,23-24,30-34,38-40,44-47,52H,12-14,17-19,22,25-29H2,1-11H3,(H,53,62)(H,65,66)(H,54,63,64)/t33-,34+,38-,39-,40+,44-,45-,46-,47+/m0/s1
InChIKeyGSFOHJBZGBEUGU-TZRGUGFNSA-N
XLogP4.78
TPSA210.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.23
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

(2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide
CID 89428393
4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 89428119
2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[[3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 123817474
(2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 89428320
2-[[3-[1-[4-[[2-[[2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 123531212
(2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-benzylsulfonyl-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-2-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanamide
CID 89428151
tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 138691735
(2S)-2-[[(2S)-2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 86678411
tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 163537240
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide
CID 89428401
2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 135146155
4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 71294795

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 89428083) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GSFOHJBZGBEUGU-TZRGUGFNSA-N. The full InChI is InChI=1S/C51H79N7O10/c1-12-33(6)46(56(9)45(32(4)5)50(64)54-49(63)44(31(2)3)55(8)25-17-13-14-18-26-58-41(59)23-24-42(58)60)40(67-10)29-43(61)57-27-19-22-39(57)47(68-11)34(7)48(62)53-38(51(65)66)28-35-30-52-37-21-16-15-20-36(35)37/h15-16,20-21,23-24,30-34,38-40,44-47,52H,12-14,17-19,22,25-29H2,1-11H3,(H,53,62)(H,65,66)(H,54,63,64)/t33-,34+,38-,39-,40+,44-,45-,46-,47+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 950.23 g/mol, XLogP of 4.78, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-1-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 89428083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).