(4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C40H71N19O15 — CID 130192829

About (4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 130192829) has the molecular formula C40H71N19O15 and a molecular weight of 1058.13 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 130192829
• Molecular Formula: C40H71N19O15
• Molecular Weight: 1058.13 g/mol
• Exact Mass: 1057.54
• IUPAC Name: (4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CN[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O
• InChI: InChI=1S/C40H71N19O15/c1-48-25(14-27(44)61)39(74)54-18-30(64)57-22(7-4-12-49-40(46)47)37(72)52-16-29(63)56-20(5-2-10-41)35(70)50-15-28(62)55-21(6-3-11-42)36(71)51-17-31(65)58-23(8-9-33(67)68)38(73)53-19-32(66)59-24(34(45)69)13-26(43)60/h20-25,48H,2-19,41-42H2,1H3,(H2,43,60)(H2,44,61)(H2,45,69)(H,50,70)(H,51,71)(H,52,72)(H,53,73)(H,54,74)(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,59,66)(H,67,68)(H4,46,47,49)/t20-,21-,22-,23-,24-,25-/m0/s1
• InChIKey: LFISZSLLWDHBTP-OOPVGHQCSA-N
• XLogP: -11.79
• TPSA: 586.04 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.13
LogP ≤ 5	-11.79
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

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-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 130192829) is (4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CN[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O.

What is the InChIKey of (4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is LFISZSLLWDHBTP-OOPVGHQCSA-N. The full InChI is InChI=1S/C40H71N19O15/c1-48-25(14-27(44)61)39(74)54-18-30(64)57-22(7-4-12-49-40(46)47)37(72)52-16-29(63)56-20(5-2-10-41)35(70)50-15-28(62)55-21(6-3-11-42)36(71)51-17-31(65)58-23(8-9-33(67)68)38(73)53-19-32(66)59-24(34(45)69)13-26(43)60/h20-25,48H,2-19,41-42H2,1H3,(H2,43,60)(H2,44,61)(H2,45,69)(H,50,70)(H,51,71)(H,52,72)(H,53,73)(H,54,74)(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,59,66)(H,67,68)(H4,46,47,49)/t20-,21-,22-,23-,24-,25-/m0/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 1058.13 g/mol, XLogP of -11.79, 39 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 130192829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).