Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2

C54H71N15O9 — CID 70691332

About Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2

Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2 (PubChem CID 70691332) has the molecular formula C54H71N15O9 and a molecular weight of 1074.20 g/mol. Its IUPAC name is (3S,6S,9R,12S,15R,23S)-15-[[(2R)-2-acetamidohexanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

• Compound Name: Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2
• PubChem CID: 70691332
• Molecular Formula: C54H71N15O9
• Molecular Weight: 1074.20 g/mol
• Exact Mass: 1073.56
• IUPAC Name: (3S,6S,9R,12S,15R,23S)-15-[[(2R)-2-acetamidohexanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• SMILES: CCCC[C@H](C(=O)N[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C
• InChI: InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)69-45-27-46(71)59-21-10-9-17-39(47(55)72)64-51(76)43(25-35-28-61-38-16-8-7-14-37(35)38)67-49(74)41(18-11-22-60-54(56)57)65-50(75)42(24-32-19-20-33-12-5-6-13-34(33)23-32)66-52(77)44(68-53(45)78)26-36-29-58-30-62-36/h5-8,12-14,16,19-20,23,28-30,39-45,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,55,72)(H,58,62)(H,59,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,56,57,60)/t39-,40+,41-,42+,43-,44-,45+/m0/s1
• InChIKey: GGYWLZFXFKFWKL-GLWNXGLNSA-N
• XLogP: 1.30
• TPSA: 385.00 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: 2090

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.20
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

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 Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2?

The IUPAC name of Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2 (CID 70691332) is (3S,6S,9R,12S,15R,23S)-15-[[(2R)-2-acetamidohexanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

What is the SMILES notation for Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2?

The canonical SMILES for Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2 is CCCC[C@H](C(=O)N[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C.

What is the InChIKey of Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2?

The InChIKey is GGYWLZFXFKFWKL-GLWNXGLNSA-N. The full InChI is InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)69-45-27-46(71)59-21-10-9-17-39(47(55)72)64-51(76)43(25-35-28-61-38-16-8-7-14-37(35)38)67-49(74)41(18-11-22-60-54(56)57)65-50(75)42(24-32-19-20-33-12-5-6-13-34(33)23-32)66-52(77)44(68-53(45)78)26-36-29-58-30-62-36/h5-8,12-14,16,19-20,23,28-30,39-45,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,55,72)(H,58,62)(H,59,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,56,57,60)/t39-,40+,41-,42+,43-,44-,45+/m0/s1.

What are the key properties of Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2?

Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2 has a molecular weight of 1074.20 g/mol, XLogP of 1.30, 17 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2 is sourced from PubChem (CID 70691332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).