(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C51H87N19O18 — CID 44820221

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 44820221) has the molecular formula C51H87N19O18 and a molecular weight of 1254.37 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 44820221
• Molecular Formula: C51H87N19O18
• Molecular Weight: 1254.37 g/mol
• Exact Mass: 1253.65
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C51H87N19O18/c52-17-3-1-9-27(65-45(83)34-13-7-22-70(34)48(86)30(15-16-38(73)74)67-42(80)28(10-2-4-18-53)64-43(81)32(23-39(75)76)62-36(71)25-54)41(79)61-26-37(72)63-33(24-40(77)78)44(82)66-29(11-5-19-59-50(55)56)47(85)69-21-8-14-35(69)46(84)68-31(49(87)88)12-6-20-60-51(57)58/h27-35H,1-26,52-54H2,(H,61,79)(H,62,71)(H,63,72)(H,64,81)(H,65,83)(H,66,82)(H,67,80)(H,68,84)(H,73,74)(H,75,76)(H,77,78)(H,87,88)(H4,55,56,59)(H4,57,58,60)/t27-,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: LTPFPCNDAPKBQF-AGQURRGHSA-N
• XLogP: -8.30
• TPSA: 629.48 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 42
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.37
LogP ≤ 5	-8.30
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

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)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 44820221) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is LTPFPCNDAPKBQF-AGQURRGHSA-N. The full InChI is InChI=1S/C51H87N19O18/c52-17-3-1-9-27(65-45(83)34-13-7-22-70(34)48(86)30(15-16-38(73)74)67-42(80)28(10-2-4-18-53)64-43(81)32(23-39(75)76)62-36(71)25-54)41(79)61-26-37(72)63-33(24-40(77)78)44(82)66-29(11-5-19-59-50(55)56)47(85)69-21-8-14-35(69)46(84)68-31(49(87)88)12-6-20-60-51(57)58/h27-35H,1-26,52-54H2,(H,61,79)(H,62,71)(H,63,72)(H,64,81)(H,65,83)(H,66,82)(H,67,80)(H,68,84)(H,73,74)(H,75,76)(H,77,78)(H,87,88)(H4,55,56,59)(H4,57,58,60)/t27-,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 1254.37 g/mol, XLogP of -8.30, 42 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 44820221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).