(4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid

C57H95N9O14 — CID 58071046

About (4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid

(4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid (PubChem CID 58071046) has the molecular formula C57H95N9O14 and a molecular weight of 1130.44 g/mol. Its IUPAC name is (4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid
• PubChem CID: 58071046
• Molecular Formula: C57H95N9O14
• Molecular Weight: 1130.44 g/mol
• Exact Mass: 1129.70
• IUPAC Name: (4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(C)=O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C57H95N9O14/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-27-48(73)65-51(39(6)70)56(80)66-50(36(2)3)47(72)33-41(32-40-24-20-19-21-25-40)53(77)62-43(26-23-30-60-57(58)59)54(78)64-45(35-68)55(79)63-44(34-67)46(71)31-37(4)52(76)61-42(38(5)69)28-29-49(74)75/h19-21,24-25,36-37,39,41-45,50-51,67-68,70H,7-18,22-23,26-35H2,1-6H3,(H,61,76)(H,62,77)(H,63,79)(H,64,78)(H,65,73)(H,66,80)(H,74,75)(H4,58,59,60)/t37-,39-,41-,42+,43+,44+,45+,50+,51+/m1/s1
• InChIKey: RSCNHTBGCDUPIF-NCWORSHLSA-N
• XLogP: 2.32
• TPSA: 388.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 45
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.44
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	12
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 (4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid?

The IUPAC name of (4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid (CID 58071046) is (4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid.

What is the SMILES notation for (4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid?

The canonical SMILES for (4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(C)=O)C(C)C)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid?

The InChIKey is RSCNHTBGCDUPIF-NCWORSHLSA-N. The full InChI is InChI=1S/C57H95N9O14/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-27-48(73)65-51(39(6)70)56(80)66-50(36(2)3)47(72)33-41(32-40-24-20-19-21-25-40)53(77)62-43(26-23-30-60-57(58)59)54(78)64-45(35-68)55(79)63-44(34-67)46(71)31-37(4)52(76)61-42(38(5)69)28-29-49(74)75/h19-21,24-25,36-37,39,41-45,50-51,67-68,70H,7-18,22-23,26-35H2,1-6H3,(H,61,76)(H,62,77)(H,63,79)(H,64,78)(H,65,73)(H,66,80)(H,74,75)(H4,58,59,60)/t37-,39-,41-,42+,43+,44+,45+,50+,51+/m1/s1.

What are the key properties of (4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid?

(4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid has a molecular weight of 1130.44 g/mol, XLogP of 2.32, 45 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 58071046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).