(2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid

C22H35N5O9S — CID 129177854

About (2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid

(2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid (PubChem CID 129177854) has the molecular formula C22H35N5O9S and a molecular weight of 545.62 g/mol. Its IUPAC name is (2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
• PubChem CID: 129177854
• Molecular Formula: C22H35N5O9S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.22
• IUPAC Name: (2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
• SMILES: CC(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCN1C(=O)C=CC1=O)S(=O)(=O)O)C(C)C
• InChI: InChI=1S/C22H35N5O9S/c1-12(2)18(21(32)25-14(19(30)13(3)4)6-5-10-24-22(23)33)26-20(31)15(37(34,35)36)9-11-27-16(28)7-8-17(27)29/h7-8,12-15,18H,5-6,9-11H2,1-4H3,(H,25,32)(H,26,31)(H3,23,24,33)(H,34,35,36)/t14-,15-,18-/m0/s1
• InChIKey: NBJRFDZSTKHFIC-MPGHIAIKSA-N
• XLogP: -1.14
• TPSA: 222.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid?

The IUPAC name of (2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid (CID 129177854) is (2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid.

What is the SMILES notation for (2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid?

The canonical SMILES for (2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid is CC(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCN1C(=O)C=CC1=O)S(=O)(=O)O)C(C)C.

What is the InChIKey of (2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid?

The InChIKey is NBJRFDZSTKHFIC-MPGHIAIKSA-N. The full InChI is InChI=1S/C22H35N5O9S/c1-12(2)18(21(32)25-14(19(30)13(3)4)6-5-10-24-22(23)33)26-20(31)15(37(34,35)36)9-11-27-16(28)7-8-17(27)29/h7-8,12-15,18H,5-6,9-11H2,1-4H3,(H,25,32)(H,26,31)(H3,23,24,33)(H,34,35,36)/t14-,15-,18-/m0/s1.

What are the key properties of (2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid?

(2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid has a molecular weight of 545.62 g/mol, XLogP of -1.14, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 129177854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).