(3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid

C50H72N14O9S — CID 176992450

About (3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid

(3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid (PubChem CID 176992450) has the molecular formula C50H72N14O9S and a molecular weight of 1045.28 g/mol. Its IUPAC name is (3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid.

Molecular Properties

• Compound Name: (3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid
• PubChem CID: 176992450
• Molecular Formula: C50H72N14O9S
• Molecular Weight: 1045.28 g/mol
• Exact Mass: 1044.53
• IUPAC Name: (3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid
• SMILES: CCCC[C@H](NC(C)(C)ON)C(=O)N[C@H]1CSC(C(=O)O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C50H72N14O9S/c1-4-5-17-36(64-50(2,3)73-53)44(67)63-40-28-74-41(48(71)72)20-11-12-21-55-42(65)38(24-31-26-57-34-18-10-9-16-33(31)34)61-43(66)35(19-13-22-56-49(51)52)59-45(68)37(23-30-14-7-6-8-15-30)60-46(69)39(62-47(40)70)25-32-27-54-29-58-32/h6-10,14-16,18,26-27,29,35-41,57,64H,4-5,11-13,17,19-25,28,53H2,1-3H3,(H,54,58)(H,55,65)(H,59,68)(H,60,69)(H,61,66)(H,62,70)(H,63,67)(H,71,72)(H4,51,52,56)/t35-,36-,37+,38-,39-,40-,41?/m0/s1
• InChIKey: KLPCKFCECUHKOQ-RPCQGGGZSA-N
• XLogP: 0.66
• TPSA: 368.05 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.28
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid?

The IUPAC name of (3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid (CID 176992450) is (3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid.

What is the SMILES notation for (3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid?

The canonical SMILES for (3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid is CCCC[C@H](NC(C)(C)ON)C(=O)N[C@H]1CSC(C(=O)O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid?

The InChIKey is KLPCKFCECUHKOQ-RPCQGGGZSA-N. The full InChI is InChI=1S/C50H72N14O9S/c1-4-5-17-36(64-50(2,3)73-53)44(67)63-40-28-74-41(48(71)72)20-11-12-21-55-42(65)38(24-31-26-57-34-18-10-9-16-33(31)34)61-43(66)35(19-13-22-56-49(51)52)59-45(68)37(23-30-14-7-6-8-15-30)60-46(69)39(62-47(40)70)25-32-27-54-29-58-32/h6-10,14-16,18,26-27,29,35-41,57,64H,4-5,11-13,17,19-25,28,53H2,1-3H3,(H,54,58)(H,55,65)(H,59,68)(H,60,69)(H,61,66)(H,62,70)(H,63,67)(H,71,72)(H4,51,52,56)/t35-,36-,37+,38-,39-,40-,41?/m0/s1.

What are the key properties of (3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid?

(3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid has a molecular weight of 1045.28 g/mol, XLogP of 0.66, 19 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12S,15S)-3-[[(2S)-2-(2-aminooxypropan-2-ylamino)hexanoyl]amino]-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1-thia-5,8,11,14,17-pentazacyclodocosane-22-carboxylic acid is sourced from PubChem (CID 176992450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).