(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

C46H83N19O19 — CID 25192892

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 25192892) has the molecular formula C46H83N19O19 and a molecular weight of 1206.28 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 25192892
• Molecular Formula: C46H83N19O19
• Molecular Weight: 1206.28 g/mol
• Exact Mass: 1205.61
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C46H83N19O19/c1-20(68)33(65-43(82)34(21(2)69)64-39(78)27(17-31(50)71)61-35(74)22(48)7-3-4-14-47)42(81)59-24(10-12-30(49)70)38(77)63-28(18-66)40(79)57-23(8-5-15-55-45(51)52)36(75)62-29(19-67)41(80)58-25(11-13-32(72)73)37(76)60-26(44(83)84)9-6-16-56-46(53)54/h20-29,33-34,66-69H,3-19,47-48H2,1-2H3,(H2,49,70)(H2,50,71)(H,57,79)(H,58,80)(H,59,81)(H,60,76)(H,61,74)(H,62,75)(H,63,77)(H,64,78)(H,65,82)(H,72,73)(H,83,84)(H4,51,52,55)(H4,53,54,56)/t20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,33+,34+/m1/s1
• InChIKey: DYFHYGIUZXVUIM-RAKRKWIYSA-N
• XLogP: -12.25
• TPSA: 684.44 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.28
LogP ≤ 5	-12.25
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	21

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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 25192892) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The InChIKey is DYFHYGIUZXVUIM-RAKRKWIYSA-N. The full InChI is InChI=1S/C46H83N19O19/c1-20(68)33(65-43(82)34(21(2)69)64-39(78)27(17-31(50)71)61-35(74)22(48)7-3-4-14-47)42(81)59-24(10-12-30(49)70)38(77)63-28(18-66)40(79)57-23(8-5-15-55-45(51)52)36(75)62-29(19-67)41(80)58-25(11-13-32(72)73)37(76)60-26(44(83)84)9-6-16-56-46(53)54/h20-29,33-34,66-69H,3-19,47-48H2,1-2H3,(H2,49,70)(H2,50,71)(H,57,79)(H,58,80)(H,59,81)(H,60,76)(H,61,74)(H,62,75)(H,63,77)(H,64,78)(H,65,82)(H,72,73)(H,83,84)(H4,51,52,55)(H4,53,54,56)/t20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,33+,34+/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 1206.28 g/mol, XLogP of -12.25, 43 rotatable bonds, 23 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25192892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).