(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C45H88N12O7 — CID 88573095

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88573095) has the molecular formula C45H88N12O7 and a molecular weight of 909.28 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 88573095
• Molecular Formula: C45H88N12O7
• Molecular Weight: 909.28 g/mol
• Exact Mass: 908.69
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)[C@@H](C)CC
• InChI: InChI=1S/C45H88N12O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-26-38(58)54-34(24-21-30-51-44(47)48)41(62)55-35(23-19-20-29-46)42(63)57-37(27-28-39(59)60)43(64)56-36(25-22-31-52-45(49)50)40(61)53-33(4)32(3)6-2/h32-37H,5-31,46H2,1-4H3,(H,53,61)(H,54,58)(H,55,62)(H,56,64)(H,57,63)(H,59,60)(H4,47,48,51)(H4,49,50,52)/t32-,33+,34-,35-,36-,37-/m0/s1
• InChIKey: TXZYTRBPCCJKMX-PQVJJDQFSA-N
• XLogP: 3.06
• TPSA: 337.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.28
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

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-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 88573095) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)[C@@H](C)CC.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is TXZYTRBPCCJKMX-PQVJJDQFSA-N. The full InChI is InChI=1S/C45H88N12O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-26-38(58)54-34(24-21-30-51-44(47)48)41(62)55-35(23-19-20-29-46)42(63)57-37(27-28-39(59)60)43(64)56-36(25-22-31-52-45(49)50)40(61)53-33(4)32(3)6-2/h32-37H,5-31,46H2,1-4H3,(H,53,61)(H,54,58)(H,55,62)(H,56,64)(H,57,63)(H,59,60)(H4,47,48,51)(H4,49,50,52)/t32-,33+,34-,35-,36-,37-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 909.28 g/mol, XLogP of 3.06, 40 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R,3S)-3-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88573095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).