(2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid

C39H65N15O16 — CID 10148043

About (2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 10148043) has the molecular formula C39H65N15O16 and a molecular weight of 1000.04 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 10148043
• Molecular Formula: C39H65N15O16
• Molecular Weight: 1000.04 g/mol
• Exact Mass: 999.47
• IUPAC Name: (2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C39H65N15O16/c1-18(32(63)46-15-27(58)45-16-28(59)51-23(38(69)70)8-10-25(41)56)48-35(66)22(9-11-30(61)62)52-33(64)19(2)49-34(65)21(6-4-12-44-39(42)43)50-29(60)17-47-36(67)24-7-5-13-54(24)37(68)31(20(3)55)53-26(57)14-40/h18-24,31,55H,4-17,40H2,1-3H3,(H2,41,56)(H,45,58)(H,46,63)(H,47,67)(H,48,66)(H,49,65)(H,50,60)(H,51,59)(H,52,64)(H,53,57)(H,61,62)(H,69,70)(H4,42,43,44)/t18-,19-,20+,21-,22-,23-,24-,31-/m0/s1
• InChIKey: IFYUYPFGIVIPPY-UMCQVOHVSA-N
• XLogP: -9.12
• TPSA: 510.55 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.04
LogP ≤ 5	-9.12
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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 (2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 10148043) is (2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is IFYUYPFGIVIPPY-UMCQVOHVSA-N. The full InChI is InChI=1S/C39H65N15O16/c1-18(32(63)46-15-27(58)45-16-28(59)51-23(38(69)70)8-10-25(41)56)48-35(66)22(9-11-30(61)62)52-33(64)19(2)49-34(65)21(6-4-12-44-39(42)43)50-29(60)17-47-36(67)24-7-5-13-54(24)37(68)31(20(3)55)53-26(57)14-40/h18-24,31,55H,4-17,40H2,1-3H3,(H2,41,56)(H,45,58)(H,46,63)(H,47,67)(H,48,66)(H,49,65)(H,50,60)(H,51,59)(H,52,64)(H,53,57)(H,61,62)(H,69,70)(H4,42,43,44)/t18-,19-,20+,21-,22-,23-,24-,31-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 1000.04 g/mol, XLogP of -9.12, 31 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10148043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).