(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C55H89N19O16 — CID 71598071

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 71598071) has the molecular formula C55H89N19O16 and a molecular weight of 1272.43 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 71598071
• Molecular Formula: C55H89N19O16
• Molecular Weight: 1272.43 g/mol
• Exact Mass: 1271.67
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C55H89N19O16/c1-26(2)19-35(49(85)74-43(30(7)76)52(88)72-38(53(89)90)20-31-13-9-8-10-14-31)67-39(77)24-64-45(81)33(15-11-17-62-54(57)58)69-47(83)36(21-32-23-61-25-65-32)70-48(84)37(22-40(78)79)71-51(87)42(27(3)4)73-46(82)34(16-12-18-63-55(59)60)68-44(80)28(5)66-50(86)41(56)29(6)75/h8-10,13-14,23,25-30,33-38,41-43,75-76H,11-12,15-22,24,56H2,1-7H3,(H,61,65)(H,64,81)(H,66,86)(H,67,77)(H,68,80)(H,69,83)(H,70,84)(H,71,87)(H,72,88)(H,73,82)(H,74,85)(H,78,79)(H,89,90)(H4,57,58,62)(H4,59,60,63)/t28-,29+,30+,33-,34-,35-,36-,37-,38-,41-,42-,43-/m0/s1
• InChIKey: GVNJRISDUOCDLV-CKOMZNLSSA-N
• XLogP: -6.85
• TPSA: 589.56 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.43
LogP ≤ 5	-6.85
H-Bond Donors ≤ 5	20
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 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 71598071) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is GVNJRISDUOCDLV-CKOMZNLSSA-N. The full InChI is InChI=1S/C55H89N19O16/c1-26(2)19-35(49(85)74-43(30(7)76)52(88)72-38(53(89)90)20-31-13-9-8-10-14-31)67-39(77)24-64-45(81)33(15-11-17-62-54(57)58)69-47(83)36(21-32-23-61-25-65-32)70-48(84)37(22-40(78)79)71-51(87)42(27(3)4)73-46(82)34(16-12-18-63-55(59)60)68-44(80)28(5)66-50(86)41(56)29(6)75/h8-10,13-14,23,25-30,33-38,41-43,75-76H,11-12,15-22,24,56H2,1-7H3,(H,61,65)(H,64,81)(H,66,86)(H,67,77)(H,68,80)(H,69,83)(H,70,84)(H,71,87)(H,72,88)(H,73,82)(H,74,85)(H,78,79)(H,89,90)(H4,57,58,62)(H4,59,60,63)/t28-,29+,30+,33-,34-,35-,36-,37-,38-,41-,42-,43-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1272.43 g/mol, XLogP of -6.85, 40 rotatable bonds, 20 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71598071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).