(3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C39H57N7O12 — CID 73351555

IUPAC(3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C39H57N7O12/c1-7-13-25(33(52)38(57)40-20-24-14-10-9-11-15-24)42-36(55)28-16-12-17-46(28)39(58)31(21(3)4)44-37(56)32(22(5)8-2)45-35(54)27(19-30(50)51)43-34(53)26(18-29(48)49)41-23(6)47/h9-11,14-15,21-22,25-28,31-32H,7-8,12-13,16-20H2,1-6H3,(H,40,57)(H,41,47)(H,42,55)(H,43,53)(H,44,56)(H,45,54)(H,48,49)(H,50,51)/t22-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKeyQCEJIUAKOBMHJA-AXKWYGNBSA-N
MW815.92 g/mol
LogP-0.24
Rot. Bonds23

About (3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73351555) has the molecular formula C39H57N7O12 and a molecular weight of 815.92 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID73351555
Molecular FormulaC39H57N7O12
Molecular Weight815.92 g/mol
Exact Mass815.41
IUPAC Name(3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C39H57N7O12/c1-7-13-25(33(52)38(57)40-20-24-14-10-9-11-15-24)42-36(55)28-16-12-17-46(28)39(58)31(21(3)4)44-37(56)32(22(5)8-2)45-35(54)27(19-30(50)51)43-34(53)26(18-29(48)49)41-23(6)47/h9-11,14-15,21-22,25-28,31-32H,7-8,12-13,16-20H2,1-6H3,(H,40,57)(H,41,47)(H,42,55)(H,43,53)(H,44,56)(H,45,54)(H,48,49)(H,50,51)/t22-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKeyQCEJIUAKOBMHJA-AXKWYGNBSA-N
XLogP-0.24
TPSA286.58 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.92
LogP ≤ 5-0.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 73351555) is (3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of (3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QCEJIUAKOBMHJA-AXKWYGNBSA-N. The full InChI is InChI=1S/C39H57N7O12/c1-7-13-25(33(52)38(57)40-20-24-14-10-9-11-15-24)42-36(55)28-16-12-17-46(28)39(58)31(21(3)4)44-37(56)32(22(5)8-2)45-35(54)27(19-30(50)51)43-34(53)26(18-29(48)49)41-23(6)47/h9-11,14-15,21-22,25-28,31-32H,7-8,12-13,16-20H2,1-6H3,(H,40,57)(H,41,47)(H,42,55)(H,43,53)(H,44,56)(H,45,54)(H,48,49)(H,50,51)/t22-,25-,26-,27-,28-,31-,32-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 815.92 g/mol, XLogP of -0.24, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73351555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).