1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid

C41H55N9O9S — CID 155018419

About 1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid

1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid (PubChem CID 155018419) has the molecular formula C41H55N9O9S and a molecular weight of 850.01 g/mol. Its IUPAC name is 1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid.

Molecular Properties

• Compound Name: 1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid
• PubChem CID: 155018419
• Molecular Formula: C41H55N9O9S
• Molecular Weight: 850.01 g/mol
• Exact Mass: 849.38
• IUPAC Name: 1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)NC2(S(=O)O)CC2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C41H55N9O9S/c1-40(2,57)33-23-44-48-50(33)29-22-32(37(54)45-30(34(51)35(42)52)14-8-9-19-43-39(56)47-41(17-18-41)60(58)59)49(24-29)38(55)31(20-25-10-4-3-5-11-25)46-36(53)28-16-15-26-12-6-7-13-27(26)21-28/h6-7,12-13,15-16,21,23,25,29-32,57H,3-5,8-11,14,17-20,22,24H2,1-2H3,(H2,42,52)(H,45,54)(H,46,53)(H,58,59)(H2,43,47,56)/t29-,30?,31+,32-/m0/s1
• InChIKey: GQGNLJYNDDDKHP-QQKMDQHHSA-N
• XLogP: 2.29
• TPSA: 268.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.01
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid?

The IUPAC name of 1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid (CID 155018419) is 1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid.

What is the SMILES notation for 1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid?

The canonical SMILES for 1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)NC2(S(=O)O)CC2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of 1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid?

The InChIKey is GQGNLJYNDDDKHP-QQKMDQHHSA-N. The full InChI is InChI=1S/C41H55N9O9S/c1-40(2,57)33-23-44-48-50(33)29-22-32(37(54)45-30(34(51)35(42)52)14-8-9-19-43-39(56)47-41(17-18-41)60(58)59)49(24-29)38(55)31(20-25-10-4-3-5-11-25)46-36(53)28-16-15-26-12-6-7-13-27(26)21-28/h6-7,12-13,15-16,21,23,25,29-32,57H,3-5,8-11,14,17-20,22,24H2,1-2H3,(H2,42,52)(H,45,54)(H,46,53)(H,58,59)(H2,43,47,56)/t29-,30?,31+,32-/m0/s1.

What are the key properties of 1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid?

1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid has a molecular weight of 850.01 g/mol, XLogP of 2.29, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid is sourced from PubChem (CID 155018419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).