trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide

C66H112N12O10 — CID 102280327

About trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide

trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide (PubChem CID 102280327) has the molecular formula C66H112N12O10 and a molecular weight of 1233.70 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide
• PubChem CID: 102280327
• Molecular Formula: C66H112N12O10
• Molecular Weight: 1233.70 g/mol
• Exact Mass: 1232.86
• IUPAC Name: trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide
• SMILES: CCCCCCC(=O)N[C@H](CC(=O)N[C@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C(=O)N[C@@H](CCCCN)CC(=O)N[C@H]1CCCC[C@@H]1C(=O)N[C@@H](CCCCN)CC(=O)N[C@H]1CCCC[C@@H]1C(=O)N[C@@H](CCCCN)CC(N)=O)Cc1ccc(O)cc1
• InChI: InChI=1S/C66H112N12O10/c1-2-3-4-5-31-59(81)71-48(39-44-32-34-49(79)35-33-44)43-62(84)77-56-29-12-8-25-52(56)66(88)78-57-30-13-9-26-53(57)65(87)74-47(22-16-19-38-69)42-61(83)76-55-28-11-7-24-51(55)64(86)73-46(21-15-18-37-68)41-60(82)75-54-27-10-6-23-50(54)63(85)72-45(40-58(70)80)20-14-17-36-67/h32-35,45-48,50-57,79H,2-31,36-43,67-69H2,1H3,(H2,70,80)(H,71,81)(H,72,85)(H,73,86)(H,74,87)(H,75,82)(H,76,83)(H,77,84)(H,78,88)/t45-,46-,47-,48-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
• InChIKey: BUNJOTWPJVGAIZ-CQTNTCAMSA-N
• XLogP: 4.98
• TPSA: 374.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide (CID 102280327) is trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide is CCCCCCC(=O)N[C@H](CC(=O)N[C@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C(=O)N[C@@H](CCCCN)CC(=O)N[C@H]1CCCC[C@@H]1C(=O)N[C@@H](CCCCN)CC(=O)N[C@H]1CCCC[C@@H]1C(=O)N[C@@H](CCCCN)CC(N)=O)Cc1ccc(O)cc1.

What is the InChIKey of trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide?

The InChIKey is BUNJOTWPJVGAIZ-CQTNTCAMSA-N. The full InChI is InChI=1S/C66H112N12O10/c1-2-3-4-5-31-59(81)71-48(39-44-32-34-49(79)35-33-44)43-62(84)77-56-29-12-8-25-52(56)66(88)78-57-30-13-9-26-53(57)65(87)74-47(22-16-19-38-69)42-61(83)76-55-28-11-7-24-51(55)64(86)73-46(21-15-18-37-68)41-60(82)75-54-27-10-6-23-50(54)63(85)72-45(40-58(70)80)20-14-17-36-67/h32-35,45-48,50-57,79H,2-31,36-43,67-69H2,1H3,(H2,70,80)(H,71,81)(H,72,85)(H,73,86)(H,74,87)(H,75,82)(H,76,83)(H,77,84)(H,78,88)/t45-,46-,47-,48-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide?

trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide has a molecular weight of 1233.70 g/mol, XLogP of 4.98, 39 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-7-amino-1-[[(1S,2S)-2-[[(3S)-1,7-diamino-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]amino]-1-oxoheptan-3-yl]carbamoyl]cyclohexyl]-2-[[(3S)-3-(heptanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 102280327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).