(4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid

C40H64N14O20 — CID 10124311

About (4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 10124311) has the molecular formula C40H64N14O20 and a molecular weight of 1061.03 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10124311
• Molecular Formula: C40H64N14O20
• Molecular Weight: 1061.03 g/mol
• Exact Mass: 1060.44
• IUPAC Name: (4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C40H64N14O20/c1-16(31(65)52-23(15-55)36(70)50-22(13-29(63)64)35(69)53-30(17(2)56)39(73)74)47-34(68)19(5-3-9-45-40(43)44)48-26(58)14-46-33(67)21(12-25(42)57)51-37(71)24-6-4-10-54(24)38(72)20(7-8-27(59)60)49-32(66)18(41)11-28(61)62/h16-24,30,55-56H,3-15,41H2,1-2H3,(H2,42,57)(H,46,67)(H,47,68)(H,48,58)(H,49,66)(H,50,70)(H,51,71)(H,52,65)(H,53,69)(H,59,60)(H,61,62)(H,63,64)(H,73,74)(H4,43,44,45)/t16-,17+,18-,19-,20-,21-,22-,23-,24-,30-/m0/s1
• InChIKey: WGYQZZROMAODOQ-YHIQARAPSA-N
• XLogP: -9.96
• TPSA: 576.28 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.03
LogP ≤ 5	-9.96
H-Bond Donors ≤ 5	18
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)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid (CID 10124311) is (4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is WGYQZZROMAODOQ-YHIQARAPSA-N. The full InChI is InChI=1S/C40H64N14O20/c1-16(31(65)52-23(15-55)36(70)50-22(13-29(63)64)35(69)53-30(17(2)56)39(73)74)47-34(68)19(5-3-9-45-40(43)44)48-26(58)14-46-33(67)21(12-25(42)57)51-37(71)24-6-4-10-54(24)38(72)20(7-8-27(59)60)49-32(66)18(41)11-28(61)62/h16-24,30,55-56H,3-15,41H2,1-2H3,(H2,42,57)(H,46,67)(H,47,68)(H,48,58)(H,49,66)(H,50,70)(H,51,71)(H,52,65)(H,53,69)(H,59,60)(H,61,62)(H,63,64)(H,73,74)(H4,43,44,45)/t16-,17+,18-,19-,20-,21-,22-,23-,24-,30-/m0/s1.

What are the key properties of (4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1061.03 g/mol, XLogP of -9.96, 33 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10124311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).