(4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid

C63H109N11O12 — CID 58070978

About (4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid

(4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid (PubChem CID 58070978) has the molecular formula C63H109N11O12 and a molecular weight of 1212.63 g/mol. Its IUPAC name is (4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid.

Molecular Properties

• Compound Name: (4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid
• PubChem CID: 58070978
• Molecular Formula: C63H109N11O12
• Molecular Weight: 1212.63 g/mol
• Exact Mass: 1211.83
• IUPAC Name: (4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CO)C(=O)N[C@@H](CO)C(=O)C[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@H](C)CCCCN)C(C)C
• InChI: InChI=1S/C63H109N11O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-30-56(81)74-58(43(2)3)55(80)39-47(37-45-26-18-17-19-27-45)60(85)71-49(29-24-35-70-63(67)68)53(78)40-48(41-75)61(86)73-51(42-76)54(79)38-46(28-23-34-69-62(65)66)59(84)72-50(31-32-57(82)83)52(77)36-44(4)25-21-22-33-64/h17-19,26-27,43-44,46-51,58,75-76H,5-16,20-25,28-42,64H2,1-4H3,(H,71,85)(H,72,84)(H,73,86)(H,74,81)(H,82,83)(H4,65,66,69)(H4,67,68,70)/t44-,46+,47+,48?,49+,50+,51+,58+/m1/s1
• InChIKey: WYWDMNDXLOTRBN-ZAUNQHFZSA-N
• XLogP: 4.71
• TPSA: 417.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 53
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.63
LogP ≤ 5	4.71
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,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid?

The IUPAC name of (4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid (CID 58070978) is (4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid.

What is the SMILES notation for (4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid?

The canonical SMILES for (4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CO)C(=O)N[C@@H](CO)C(=O)C[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@H](C)CCCCN)C(C)C.

What is the InChIKey of (4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid?

The InChIKey is WYWDMNDXLOTRBN-ZAUNQHFZSA-N. The full InChI is InChI=1S/C63H109N11O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-30-56(81)74-58(43(2)3)55(80)39-47(37-45-26-18-17-19-27-45)60(85)71-49(29-24-35-70-63(67)68)53(78)40-48(41-75)61(86)73-51(42-76)54(79)38-46(28-23-34-69-62(65)66)59(84)72-50(31-32-57(82)83)52(77)36-44(4)25-21-22-33-64/h17-19,26-27,43-44,46-51,58,75-76H,5-16,20-25,28-42,64H2,1-4H3,(H,71,85)(H,72,84)(H,73,86)(H,74,81)(H,82,83)(H4,65,66,69)(H4,67,68,70)/t44-,46+,47+,48?,49+,50+,51+,58+/m1/s1.

What are the key properties of (4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid?

(4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid has a molecular weight of 1212.63 g/mol, XLogP of 4.71, 53 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid is sourced from PubChem (CID 58070978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).