(3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid

C39H53N7O11 — CID 70020022

About (3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 70020022) has the molecular formula C39H53N7O11 and a molecular weight of 795.89 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 70020022
• Molecular Formula: C39H53N7O11
• Molecular Weight: 795.89 g/mol
• Exact Mass: 795.38
• IUPAC Name: (3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid
• SMILES: Cc1cc(N(C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc2ccccc2)C(C)C)[C@@H](CO)C(=O)O)ccc1NC(N)=O
• InChI: InChI=1S/C39H53N7O11/c1-21(2)16-27(41-31(48)18-24-10-7-6-8-11-24)34(51)42-28(19-32(49)50)35(52)44-33(22(3)4)37(54)45-15-9-12-29(45)36(53)46(30(20-47)38(55)56)25-13-14-26(23(5)17-25)43-39(40)57/h6-8,10-11,13-14,17,21-22,27-30,33,47H,9,12,15-16,18-20H2,1-5H3,(H,41,48)(H,42,51)(H,44,52)(H,49,50)(H,55,56)(H3,40,43,57)/t27-,28-,29-,30-,33-/m0/s1
• InChIKey: IBYQYIDJWMJNKR-UGNXYXNMSA-N
• XLogP: 1.13
• TPSA: 277.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.89
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid (CID 70020022) is (3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid is Cc1cc(N(C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc2ccccc2)C(C)C)[C@@H](CO)C(=O)O)ccc1NC(N)=O.

What is the InChIKey of (3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is IBYQYIDJWMJNKR-UGNXYXNMSA-N. The full InChI is InChI=1S/C39H53N7O11/c1-21(2)16-27(41-31(48)18-24-10-7-6-8-11-24)34(51)42-28(19-32(49)50)35(52)44-33(22(3)4)37(54)45-15-9-12-29(45)36(53)46(30(20-47)38(55)56)25-13-14-26(23(5)17-25)43-39(40)57/h6-8,10-11,13-14,17,21-22,27-30,33,47H,9,12,15-16,18-20H2,1-5H3,(H,41,48)(H,42,51)(H,44,52)(H,49,50)(H,55,56)(H3,40,43,57)/t27-,28-,29-,30-,33-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 795.89 g/mol, XLogP of 1.13, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70020022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).