(3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid

C48H62N8O13S — CID 5489450

IUPAC(3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)NC(=O)c1ccccc1C[C@@H](C)NC(=O)[C@H](CC(=O)O)NC
InChIInChI=1S/C48H62N8O13S/c1-5-7-16-38(53-41(57)24-21-31-19-22-34(23-20-31)69-70(66,67)68)45(62)51-28-42(58)56(29-33-27-50-37-18-12-11-14-35(33)37)48(65)54-39(17-8-6-2)46(63)55-44(61)36-15-10-9-13-32(36)25-30(3)52-47(64)40(49-4)26-43(59)60/h9-15,18-20,22-23,27,30,38-40,49-50H,5-8,16-17,21,24-26,28-29H2,1-4H3,(H,51,62)(H,52,64)(H,53,57)(H,54,65)(H,59,60)(H,55,61,63)(H,66,67,68)/t30-,38+,39+,40+/m1/s1
InChIKeyDLOJBPLQFCFYKX-QQYYTUMTSA-N
MW991.13 g/mol
LogP3.44
Rot. Bonds27

About (3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid

(3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 5489450) has the molecular formula C48H62N8O13S and a molecular weight of 991.13 g/mol. Its IUPAC name is (3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
PubChem CID5489450
Molecular FormulaC48H62N8O13S
Molecular Weight991.13 g/mol
Exact Mass990.42
IUPAC Name(3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)NC(=O)c1ccccc1C[C@@H](C)NC(=O)[C@H](CC(=O)O)NC
InChIInChI=1S/C48H62N8O13S/c1-5-7-16-38(53-41(57)24-21-31-19-22-34(23-20-31)69-70(66,67)68)45(62)51-28-42(58)56(29-33-27-50-37-18-12-11-14-35(33)37)48(65)54-39(17-8-6-2)46(63)55-44(61)36-15-10-9-13-32(36)25-30(3)52-47(64)40(49-4)26-43(59)60/h9-15,18-20,22-23,27,30,38-40,49-50H,5-8,16-17,21,24-26,28-29H2,1-4H3,(H,51,62)(H,52,64)(H,53,57)(H,54,65)(H,59,60)(H,55,61,63)(H,66,67,68)/t30-,38+,39+,40+/m1/s1
InChIKeyDLOJBPLQFCFYKX-QQYYTUMTSA-N
XLogP3.44
TPSA311.60 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.13
LogP ≤ 53.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid 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 (3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid (CID 5489450) is (3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid is CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)NC(=O)c1ccccc1C[C@@H](C)NC(=O)[C@H](CC(=O)O)NC.
What is the InChIKey of (3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is DLOJBPLQFCFYKX-QQYYTUMTSA-N. The full InChI is InChI=1S/C48H62N8O13S/c1-5-7-16-38(53-41(57)24-21-31-19-22-34(23-20-31)69-70(66,67)68)45(62)51-28-42(58)56(29-33-27-50-37-18-12-11-14-35(33)37)48(65)54-39(17-8-6-2)46(63)55-44(61)36-15-10-9-13-32(36)25-30(3)52-47(64)40(49-4)26-43(59)60/h9-15,18-20,22-23,27,30,38-40,49-50H,5-8,16-17,21,24-26,28-29H2,1-4H3,(H,51,62)(H,52,64)(H,53,57)(H,54,65)(H,59,60)(H,55,61,63)(H,66,67,68)/t30-,38+,39+,40+/m1/s1.
What are the key properties of (3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
(3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 991.13 g/mol, XLogP of 3.44, 27 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 5489450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).