(2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide

C40H65N6O5S+ — CID 173350034

About (2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide

(2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide (PubChem CID 173350034) has the molecular formula C40H65N6O5S+ and a molecular weight of 742.06 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide
• PubChem CID: 173350034
• Molecular Formula: C40H65N6O5S+
• Molecular Weight: 742.06 g/mol
• Exact Mass: 741.47
• IUPAC Name: (2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide
• SMILES: CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C(C(=O)[C@H]1SCC[N+]1(C)C)(C1CCCCC1)[C@](N)(C=O)C(=O)[C@H](N)CC1CCCCC1
• InChI: InChI=1S/C40H64N6O5S/c1-44-33(26-29-17-9-5-10-18-29)37(51)45-32(21-13-14-22-41)35(49)40(30-19-11-6-12-20-30,36(50)38-46(2,3)23-24-52-38)39(43,27-47)34(48)31(42)25-28-15-7-4-8-16-28/h5,9-10,17-18,27-28,30-33,38,44H,4,6-8,11-16,19-26,41-43H2,1-3H3/p+1/t31-,32+,33+,38-,39+,40?/m1/s1
• InChIKey: IKIZLVJGPYZSIR-NQOAGUGVSA-O
• XLogP: 3.05
• TPSA: 187.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.06
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide (CID 173350034) is (2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide.

What is the SMILES notation for (2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C(C(=O)[C@H]1SCC[N+]1(C)C)(C1CCCCC1)[C@](N)(C=O)C(=O)[C@H](N)CC1CCCCC1.

What is the InChIKey of (2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide?

The InChIKey is IKIZLVJGPYZSIR-NQOAGUGVSA-O. The full InChI is InChI=1S/C40H64N6O5S/c1-44-33(26-29-17-9-5-10-18-29)37(51)45-32(21-13-14-22-41)35(49)40(30-19-11-6-12-20-30,36(50)38-46(2,3)23-24-52-38)39(43,27-47)34(48)31(42)25-28-15-7-4-8-16-28/h5,9-10,17-18,27-28,30-33,38,44H,4,6-8,11-16,19-26,41-43H2,1-3H3/p+1/t31-,32+,33+,38-,39+,40?/m1/s1.

What are the key properties of (2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide?

(2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide has a molecular weight of 742.06 g/mol, XLogP of 3.05, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide is sourced from PubChem (CID 173350034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).