(4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid

C75H139N25O20 — CID 10153972

About (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 10153972) has the molecular formula C75H139N25O20 and a molecular weight of 1711.09 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10153972
• Molecular Formula: C75H139N25O20
• Molecular Weight: 1711.09 g/mol
• Exact Mass: 1710.06
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C75H139N25O20/c1-11-40(8)57(70(116)92-46(24-16-19-31-78)61(107)89-45(23-15-18-30-77)63(109)94-50(34-38(4)5)66(112)91-44(22-14-17-29-76)62(108)93-49(73(119)120)26-21-33-87-75(84)85)99-68(114)52(37-101)96-69(115)56(39(6)7)97-67(113)51(36-54(81)103)95-71(117)58(41(9)12-2)100-72(118)59(42(10)13-3)98-65(111)47(25-20-32-86-74(82)83)90-64(110)48(27-28-55(104)105)88-60(106)43(79)35-53(80)102/h38-52,56-59,101H,11-37,76-79H2,1-10H3,(H2,80,102)(H2,81,103)(H,88,106)(H,89,107)(H,90,110)(H,91,112)(H,92,116)(H,93,108)(H,94,109)(H,95,117)(H,96,115)(H,97,113)(H,98,111)(H,99,114)(H,100,118)(H,104,105)(H,119,120)(H4,82,83,86)(H4,84,85,87)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-,59-/m0/s1
• InChIKey: RQMABHIEVQNXAK-VDCPIIJKSA-N
• XLogP: -7.36
• TPSA: 792.19 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 24
• Rotatable Bonds: 64
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1711.09
LogP ≤ 5	-7.36
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	24

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)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 10153972) is (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is RQMABHIEVQNXAK-VDCPIIJKSA-N. The full InChI is InChI=1S/C75H139N25O20/c1-11-40(8)57(70(116)92-46(24-16-19-31-78)61(107)89-45(23-15-18-30-77)63(109)94-50(34-38(4)5)66(112)91-44(22-14-17-29-76)62(108)93-49(73(119)120)26-21-33-87-75(84)85)99-68(114)52(37-101)96-69(115)56(39(6)7)97-67(113)51(36-54(81)103)95-71(117)58(41(9)12-2)100-72(118)59(42(10)13-3)98-65(111)47(25-20-32-86-74(82)83)90-64(110)48(27-28-55(104)105)88-60(106)43(79)35-53(80)102/h38-52,56-59,101H,11-37,76-79H2,1-10H3,(H2,80,102)(H2,81,103)(H,88,106)(H,89,107)(H,90,110)(H,91,112)(H,92,116)(H,93,108)(H,94,109)(H,95,117)(H,96,115)(H,97,113)(H,98,111)(H,99,114)(H,100,118)(H,104,105)(H,119,120)(H4,82,83,86)(H4,84,85,87)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-,59-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1711.09 g/mol, XLogP of -7.36, 64 rotatable bonds, 26 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10153972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).