(3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C36H61N15O18 — CID 58974502

About (3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 58974502) has the molecular formula C36H61N15O18 and a molecular weight of 991.97 g/mol. Its IUPAC name is (3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 58974502
• Molecular Formula: C36H61N15O18
• Molecular Weight: 991.97 g/mol
• Exact Mass: 991.43
• IUPAC Name: (3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)C1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@](N)(CO)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C36H61N15O18/c1-16(33(67)68)44-31(65)22-5-3-7-51(22)32(66)21(14-54)48-29(63)18(8-26(59)60)46-25(58)11-42-27(61)17(4-2-6-41-35(38)39)45-24(57)10-43-28(62)19(12-52)47-30(64)20(13-53)49-34(69)36(40,15-55)50-23(56)9-37/h16-22,52-55H,2-15,37,40H2,1H3,(H,42,61)(H,43,62)(H,44,65)(H,45,57)(H,46,58)(H,47,64)(H,48,63)(H,49,69)(H,50,56)(H,59,60)(H,67,68)(H4,38,39,41)/t16-,17+,18+,19+,20-,21-,22?,36+/m0/s1
• InChIKey: PCKGJQIUGDPDAA-VCIGHZLWSA-N
• XLogP: -12.55
• TPSA: 554.17 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.97
LogP ≤ 5	-12.55
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': 'het-C-het_not_in_ring', '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 (3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 58974502) is (3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)C1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@](N)(CO)NC(=O)CN)C(=O)O.

What is the InChIKey of (3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is PCKGJQIUGDPDAA-VCIGHZLWSA-N. The full InChI is InChI=1S/C36H61N15O18/c1-16(33(67)68)44-31(65)22-5-3-7-51(22)32(66)21(14-54)48-29(63)18(8-26(59)60)46-25(58)11-42-27(61)17(4-2-6-41-35(38)39)45-24(57)10-43-28(62)19(12-52)47-30(64)20(13-53)49-34(69)36(40,15-55)50-23(56)9-37/h16-22,52-55H,2-15,37,40H2,1H3,(H,42,61)(H,43,62)(H,44,65)(H,45,57)(H,46,58)(H,47,64)(H,48,63)(H,49,69)(H,50,56)(H,59,60)(H,67,68)(H4,38,39,41)/t16-,17+,18+,19+,20-,21-,22?,36+/m0/s1.

What are the key properties of (3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 991.97 g/mol, XLogP of -12.55, 30 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58974502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).