(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid

C50H70N14O11 — CID 149146731

About (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-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-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid (PubChem CID 149146731) has the molecular formula C50H70N14O11 and a molecular weight of 1043.20 g/mol. Its IUPAC name is (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-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-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid
• PubChem CID: 149146731
• Molecular Formula: C50H70N14O11
• Molecular Weight: 1043.20 g/mol
• Exact Mass: 1042.53
• IUPAC Name: (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[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](CC(N)=O)NC1=O
• InChI: InChI=1S/C50H70N14O11/c1-28(65)60-35(17-10-20-58-50(54)55)45(71)64-39-26-43(69)56-18-8-7-16-36(48(74)75)61-44(70)31(22-32-27-59-34-15-6-5-14-33(32)34)24-40(66)30(13-9-19-57-49(52)53)23-41(67)37(21-29-11-3-2-4-12-29)62-46(72)38(25-42(51)68)63-47(39)73/h2-6,11-12,14-15,27,30-31,35-39,59H,7-10,13,16-26H2,1H3,(H2,51,68)(H,56,69)(H,60,65)(H,61,70)(H,62,72)(H,63,73)(H,64,71)(H,74,75)(H4,52,53,57)(H4,54,55,58)/t30-,31-,35+,36+,37-,38+,39+/m1/s1
• InChIKey: RKPVFYJRUUXTNC-LNWKDVNWSA-N
• XLogP: -1.69
• TPSA: 433.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.20
LogP ≤ 5	-1.69
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-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-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-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid (CID 149146731) is (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-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-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-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-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[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](CC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid?

The InChIKey is RKPVFYJRUUXTNC-LNWKDVNWSA-N. The full InChI is InChI=1S/C50H70N14O11/c1-28(65)60-35(17-10-20-58-50(54)55)45(71)64-39-26-43(69)56-18-8-7-16-36(48(74)75)61-44(70)31(22-32-27-59-34-15-6-5-14-33(32)34)24-40(66)30(13-9-19-57-49(52)53)23-41(67)37(21-29-11-3-2-4-12-29)62-46(72)38(25-42(51)68)63-47(39)73/h2-6,11-12,14-15,27,30-31,35-39,59H,7-10,13,16-26H2,1H3,(H2,51,68)(H,56,69)(H,60,65)(H,61,70)(H,62,72)(H,63,73)(H,64,71)(H,74,75)(H4,52,53,57)(H4,54,55,58)/t30-,31-,35+,36+,37-,38+,39+/m1/s1.

What are the key properties of (3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-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-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid has a molecular weight of 1043.20 g/mol, XLogP of -1.69, 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-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid is sourced from PubChem (CID 149146731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).