(2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid

C32H42N8O14 — CID 162720753

About (2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 162720753) has the molecular formula C32H42N8O14 and a molecular weight of 762.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 162720753
• Molecular Formula: C32H42N8O14
• Molecular Weight: 762.73 g/mol
• Exact Mass: 762.28
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCN1C(=O)C=CC1=O)[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)C(=O)O
• InChI: InChI=1S/C32H42N8O14/c1-15(27(47)35-17(3)31(51)52)33-29(49)25(37-19(41)7-5-13-39-21(43)9-10-22(39)44)26(30(50)34-16(2)28(48)36-18(4)32(53)54)38-20(42)8-6-14-40-23(45)11-12-24(40)46/h9-12,15-18,25-26H,5-8,13-14H2,1-4H3,(H,33,49)(H,34,50)(H,35,47)(H,36,48)(H,37,41)(H,38,42)(H,51,52)(H,53,54)/t15-,16-,17-,18-,25-,26-/m0/s1
• InChIKey: GVRKGJRCHMBKIE-LOIBRYFESA-N
• XLogP: -4.45
• TPSA: 323.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.73
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid (CID 162720753) is (2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCN1C(=O)C=CC1=O)[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is GVRKGJRCHMBKIE-LOIBRYFESA-N. The full InChI is InChI=1S/C32H42N8O14/c1-15(27(47)35-17(3)31(51)52)33-29(49)25(37-19(41)7-5-13-39-21(43)9-10-22(39)44)26(30(50)34-16(2)28(48)36-18(4)32(53)54)38-20(42)8-6-14-40-23(45)11-12-24(40)46/h9-12,15-18,25-26H,5-8,13-14H2,1-4H3,(H,33,49)(H,34,50)(H,35,47)(H,36,48)(H,37,41)(H,38,42)(H,51,52)(H,53,54)/t15-,16-,17-,18-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 762.73 g/mol, XLogP of -4.45, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 162720753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).