(2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid

C57H82N16O10 — CID 56664640

About (2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid

(2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 56664640) has the molecular formula C57H82N16O10 and a molecular weight of 1151.38 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 56664640
• Molecular Formula: C57H82N16O10
• Molecular Weight: 1151.38 g/mol
• Exact Mass: 1150.64
• IUPAC Name: (2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)O
• InChI: InChI=1S/C57H82N16O10/c1-5-35(4)49(55(80)70-45(26-39-29-60-32-64-39)53(78)67-42(57(82)83)15-9-10-20-58)72-48(74)19-18-37(23-34(2)3)66-51(76)44(25-38-28-59-31-63-38)68-52(77)43(24-36-13-7-6-8-14-36)69-54(79)47-17-12-22-73(47)56(81)46(27-40-30-61-33-65-40)71-50(75)41-16-11-21-62-41/h6-8,13-14,18-19,28-35,37,41-47,49,62H,5,9-12,15-17,20-27,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,66,76)(H,67,78)(H,68,77)(H,69,79)(H,70,80)(H,71,75)(H,72,74)(H,82,83)/b19-18+/t35-,37-,41-,42-,43+,44+,45+,46+,47-,49+/m1/s1
• InChIKey: ZKASXDKOZRZPEZ-VEXQBUDCSA-N
• XLogP: 0.13
• TPSA: 385.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.38
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of (2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid (CID 56664640) is (2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for (2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid is CC[C@@H](C)[C@H](NC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)O.

What is the InChIKey of (2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is ZKASXDKOZRZPEZ-VEXQBUDCSA-N. The full InChI is InChI=1S/C57H82N16O10/c1-5-35(4)49(55(80)70-45(26-39-29-60-32-64-39)53(78)67-42(57(82)83)15-9-10-20-58)72-48(74)19-18-37(23-34(2)3)66-51(76)44(25-38-28-59-31-63-38)68-52(77)43(24-36-13-7-6-8-14-36)69-54(79)47-17-12-22-73(47)56(81)46(27-40-30-61-33-65-40)71-50(75)41-16-11-21-62-41/h6-8,13-14,18-19,28-35,37,41-47,49,62H,5,9-12,15-17,20-27,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,66,76)(H,67,78)(H,68,77)(H,69,79)(H,70,80)(H,71,75)(H,72,74)(H,82,83)/b19-18+/t35-,37-,41-,42-,43+,44+,45+,46+,47-,49+/m1/s1.

What are the key properties of (2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid?

(2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 1151.38 g/mol, XLogP of 0.13, 33 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S,3R)-2-[[(E,4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 56664640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).