(2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide

C49H70N10O7 — CID 59630657

About (2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide (PubChem CID 59630657) has the molecular formula C49H70N10O7 and a molecular weight of 911.16 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide
• PubChem CID: 59630657
• Molecular Formula: C49H70N10O7
• Molecular Weight: 911.16 g/mol
• Exact Mass: 910.54
• IUPAC Name: (2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide
• SMILES: CCC(C)[C@@H]1CC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC1=O
• InChI: InChI=1S/C49H70N10O7/c1-4-30(2)36-28-43(61)38(56-46(64)40(55-31(3)60)25-32-15-7-5-8-16-32)21-13-23-52-45(63)39(22-14-24-53-49(50)51)57-48(66)42(27-34-29-54-37-20-12-11-19-35(34)37)59-47(65)41(58-44(36)62)26-33-17-9-6-10-18-33/h5,7-8,11-12,15-16,19-20,29-30,33,36,38-42,54H,4,6,9-10,13-14,17-18,21-28H2,1-3H3,(H,52,63)(H,55,60)(H,56,64)(H,57,66)(H,58,62)(H,59,65)(H4,50,51,53)/t30?,36-,38-,39-,40-,41+,42-/m0/s1
• InChIKey: UKDMEDVSEHTLEL-BNGPPSBBSA-N
• XLogP: 2.95
• TPSA: 271.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.16
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide (CID 59630657) is (2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide is CCC(C)[C@@H]1CC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide?

The InChIKey is UKDMEDVSEHTLEL-BNGPPSBBSA-N. The full InChI is InChI=1S/C49H70N10O7/c1-4-30(2)36-28-43(61)38(56-46(64)40(55-31(3)60)25-32-15-7-5-8-16-32)21-13-23-52-45(63)39(22-14-24-53-49(50)51)57-48(66)42(27-34-29-54-37-20-12-11-19-35(34)37)59-47(65)41(58-44(36)62)26-33-17-9-6-10-18-33/h5,7-8,11-12,15-16,19-20,29-30,33,36,38-42,54H,4,6,9-10,13-14,17-18,21-28H2,1-3H3,(H,52,63)(H,55,60)(H,56,64)(H,57,66)(H,58,62)(H,59,65)(H4,50,51,53)/t30?,36-,38-,39-,40-,41+,42-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide?

(2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide has a molecular weight of 911.16 g/mol, XLogP of 2.95, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2R,5S,8S,14S,17S)-17-butan-2-yl-2-(cyclohexylmethyl)-8-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,15,18-pentaoxo-1,4,7,10-tetrazacyclooctadec-14-yl]-3-phenylpropanamide is sourced from PubChem (CID 59630657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).