(2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide

C55H95N9O7 — CID 10124102

About (2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide

(2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide (PubChem CID 10124102) has the molecular formula C55H95N9O7 and a molecular weight of 994.42 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide
• PubChem CID: 10124102
• Molecular Formula: C55H95N9O7
• Molecular Weight: 994.42 g/mol
• Exact Mass: 993.74
• IUPAC Name: (2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide
• SMILES: CCCCCCCCCCCCCC(C)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CC1CC1)C(=O)N[C@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C55H95N9O7/c1-5-6-7-8-9-10-11-12-13-14-16-25-41(4)57-34-23-20-29-45(61-52(68)44(28-19-22-33-56)60-49(65)38-43-31-32-43)53(69)62-46-30-21-24-35-58-50(66)39-59-51(67)48(37-42-26-17-15-18-27-42)64-55(71)47(36-40(2)3)63-54(46)70/h15,17-18,26-27,40-41,43-48,57H,5-14,16,19-25,28-39,56H2,1-4H3,(H,58,66)(H,59,67)(H,60,65)(H,61,68)(H,62,69)(H,63,70)(H,64,71)/t41?,44-,45-,46-,47-,48-/m0/s1
• InChIKey: PQBKDCARSISEBD-SXTIQJLJSA-N
• XLogP: 5.89
• TPSA: 241.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.42
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide (CID 10124102) is (2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide is CCCCCCCCCCCCCC(C)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CC1CC1)C(=O)N[C@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide?

The InChIKey is PQBKDCARSISEBD-SXTIQJLJSA-N. The full InChI is InChI=1S/C55H95N9O7/c1-5-6-7-8-9-10-11-12-13-14-16-25-41(4)57-34-23-20-29-45(61-52(68)44(28-19-22-33-56)60-49(65)38-43-31-32-43)53(69)62-46-30-21-24-35-58-50(66)39-59-51(67)48(37-42-26-17-15-18-27-42)64-55(71)47(36-40(2)3)63-54(46)70/h15,17-18,26-27,40-41,43-48,57H,5-14,16,19-25,28-39,56H2,1-4H3,(H,58,66)(H,59,67)(H,60,65)(H,61,68)(H,62,69)(H,63,70)(H,64,71)/t41?,44-,45-,46-,47-,48-/m0/s1.

What are the key properties of (2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide?

(2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide has a molecular weight of 994.42 g/mol, XLogP of 5.89, 33 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[(2S)-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo-6-(pentadecan-2-ylamino)hexan-2-yl]-2-[(2-cyclopropylacetyl)amino]hexanamide is sourced from PubChem (CID 10124102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).