(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid

C50H72N14O10 — CID 146945969

About (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid

(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid (PubChem CID 146945969) has the molecular formula C50H72N14O10 and a molecular weight of 1029.21 g/mol. Its IUPAC name is (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid
• PubChem CID: 146945969
• Molecular Formula: C50H72N14O10
• Molecular Weight: 1029.21 g/mol
• Exact Mass: 1028.56
• IUPAC Name: (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCNC(=O)CCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C50H72N14O10/c1-29(65)60-36(16-9-22-58-50(54)55)45(70)62-38-19-23-56-43(68)17-7-15-39(48(73)74)63-44(69)32(25-33-28-59-35-14-6-5-13-34(33)35)27-41(66)31(12-8-21-57-49(52)53)26-42(67)40(24-30-10-3-2-4-11-30)64-46(71)37(18-20-51)61-47(38)72/h2-6,10-11,13-14,28,31-32,36-40,59H,7-9,12,15-27,51H2,1H3,(H,56,68)(H,60,65)(H,61,72)(H,62,70)(H,63,69)(H,64,71)(H,73,74)(H4,52,53,57)(H4,54,55,58)/t31-,32-,36+,37+,38+,39+,40-/m1/s1
• InChIKey: AHUKWTQHIQSZJN-UJKMKKTKSA-N
• XLogP: -1.22
• TPSA: 416.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.21
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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 (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid?

The IUPAC name of (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid (CID 146945969) is (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid.

What is the SMILES notation for (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid?

The canonical SMILES for (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCNC(=O)CCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid?

The InChIKey is AHUKWTQHIQSZJN-UJKMKKTKSA-N. The full InChI is InChI=1S/C50H72N14O10/c1-29(65)60-36(16-9-22-58-50(54)55)45(70)62-38-19-23-56-43(68)17-7-15-39(48(73)74)63-44(69)32(25-33-28-59-35-14-6-5-13-34(33)35)27-41(66)31(12-8-21-57-49(52)53)26-42(67)40(24-30-10-3-2-4-11-30)64-46(71)37(18-20-51)61-47(38)72/h2-6,10-11,13-14,28,31-32,36-40,59H,7-9,12,15-27,51H2,1H3,(H,56,68)(H,60,65)(H,61,72)(H,62,70)(H,63,69)(H,64,71)(H,73,74)(H4,52,53,57)(H4,54,55,58)/t31-,32-,36+,37+,38+,39+,40-/m1/s1.

What are the key properties of (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid?

(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid has a molecular weight of 1029.21 g/mol, XLogP of -1.22, 18 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid is sourced from PubChem (CID 146945969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).