(3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid

C44H60N18O9 — CID 177379334

About (3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid

(3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid (PubChem CID 177379334) has the molecular formula C44H60N18O9 and a molecular weight of 985.08 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid
• PubChem CID: 177379334
• Molecular Formula: C44H60N18O9
• Molecular Weight: 985.08 g/mol
• Exact Mass: 984.48
• IUPAC Name: (3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1Cn2cc(nn2)C[C@H](C(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C44H60N18O9/c1-23(53-37(65)30(54-24(2)63)9-5-13-50-43(45)46)36(64)59-35-21-62-20-29(60-61-62)18-34(42(70)71)58-40(68)33(17-28-19-49-22-52-28)57-39(67)32(16-25-11-12-26-7-3-4-8-27(26)15-25)56-38(66)31(55-41(35)69)10-6-14-51-44(47)48/h3-4,7-8,11-12,15,19-20,22-23,30-35H,5-6,9-10,13-14,16-18,21H2,1-2H3,(H,49,52)(H,53,65)(H,54,63)(H,55,69)(H,56,66)(H,57,67)(H,58,68)(H,59,64)(H,70,71)(H4,45,46,50)(H4,47,48,51)/t23-,30-,31-,32-,33-,34+,35-/m0/s1
• InChIKey: LLLHUJYEHWIMGI-ROMNYNBASA-N
• XLogP: -4.18
• TPSA: 429.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.08
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

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,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid?

The IUPAC name of (3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid (CID 177379334) is (3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid.

What is the SMILES notation for (3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid?

The canonical SMILES for (3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1Cn2cc(nn2)C[C@H](C(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid?

The InChIKey is LLLHUJYEHWIMGI-ROMNYNBASA-N. The full InChI is InChI=1S/C44H60N18O9/c1-23(53-37(65)30(54-24(2)63)9-5-13-50-43(45)46)36(64)59-35-21-62-20-29(60-61-62)18-34(42(70)71)58-40(68)33(17-28-19-49-22-52-28)57-39(67)32(16-25-11-12-26-7-3-4-8-27(26)15-25)56-38(66)31(55-41(35)69)10-6-14-51-44(47)48/h3-4,7-8,11-12,15,19-20,22-23,30-35H,5-6,9-10,13-14,16-18,21H2,1-2H3,(H,49,52)(H,53,65)(H,54,63)(H,55,69)(H,56,66)(H,57,67)(H,58,68)(H,59,64)(H,70,71)(H4,45,46,50)(H4,47,48,51)/t23-,30-,31-,32-,33-,34+,35-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid?

(3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid has a molecular weight of 985.08 g/mol, XLogP of -4.18, 18 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-4,7,10,13-tetraoxo-1,5,8,11,14,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-15-carboxylic acid is sourced from PubChem (CID 177379334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).