(2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide

C60H99N7O10 — CID 162180204

About (2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide

(2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide (PubChem CID 162180204) has the molecular formula C60H99N7O10 and a molecular weight of 1078.49 g/mol. Its IUPAC name is (2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
• PubChem CID: 162180204
• Molecular Formula: C60H99N7O10
• Molecular Weight: 1078.49 g/mol
• Exact Mass: 1077.75
• IUPAC Name: (2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
• SMILES: C#CCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)CC
• InChI: InChI=1S/C60H99N7O10/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-28-57(74)64-48(25-7-2)53(70)34-36-58(75)65-51(40-44-29-32-47(68)33-30-44)55(72)42-46(31-35-56(63)73)60(77)66-49(27-22-24-38-62)54(71)41-45(26-21-23-37-61)59(76)67-50(39-43(4)5)52(69)8-3/h2,29-30,32-33,43,45-46,48-51,68H,6,8-28,31,34-42,61-62H2,1,3-5H3,(H2,63,73)(H,64,74)(H,65,75)(H,66,77)(H,67,76)/t45-,46-,48?,49+,50+,51+/m1/s1
• InChIKey: RTICKWIFWHOHBP-XQZSFQHWSA-N
• XLogP: 7.43
• TPSA: 300.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 48
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1078.49
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The IUPAC name of (2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide (CID 162180204) is (2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide.

What is the SMILES notation for (2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The canonical SMILES for (2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide is C#CCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)CC.

What is the InChIKey of (2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

The InChIKey is RTICKWIFWHOHBP-XQZSFQHWSA-N. The full InChI is InChI=1S/C60H99N7O10/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-28-57(74)64-48(25-7-2)53(70)34-36-58(75)65-51(40-44-29-32-47(68)33-30-44)55(72)42-46(31-35-56(63)73)60(77)66-49(27-22-24-38-62)54(71)41-45(26-21-23-37-61)59(76)67-50(39-43(4)5)52(69)8-3/h2,29-30,32-33,43,45-46,48-51,68H,6,8-28,31,34-42,61-62H2,1,3-5H3,(H2,63,73)(H,64,74)(H,65,75)(H,66,77)(H,67,76)/t45-,46-,48?,49+,50+,51+/m1/s1.

What are the key properties of (2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide?

(2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide has a molecular weight of 1078.49 g/mol, XLogP of 7.43, 48 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide is sourced from PubChem (CID 162180204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).