(2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C36H44N8O4 — CID 11845450

IUPAC(2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIInChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31-,32-,33+/m0/s1
InChIKeyNSMUITYTUDRYSP-ZWDYZTTJSA-N
MW652.80 g/mol
LogP2.58
Rot. Bonds15

About (2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 11845450) has the molecular formula C36H44N8O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID11845450
Molecular FormulaC36H44N8O4
Molecular Weight652.80 g/mol
Exact Mass652.35
IUPAC Name(2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIInChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31-,32-,33+/m0/s1
InChIKeyNSMUITYTUDRYSP-ZWDYZTTJSA-N
XLogP2.58
TPSA180.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.80
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 11845450) is (2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N.
What is the InChIKey of (2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is NSMUITYTUDRYSP-ZWDYZTTJSA-N. The full InChI is InChI=1S/C36H44N8O4/c1-24(45)42-32(18-29-20-39-23-41-29)34(46)43-33(17-25-8-3-2-4-9-25)35(47)44-21-31(19-30(44)12-7-15-40-36(37)38)48-22-26-13-14-27-10-5-6-11-28(27)16-26/h2-6,8-11,13-14,16,20,23,30-33H,7,12,15,17-19,21-22H2,1H3,(H,39,41)(H,42,45)(H,43,46)(H4,37,38,40)/t30-,31-,32-,33+/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 652.80 g/mol, XLogP of 2.58, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2R)-1-[(2S,4S)-2-[3-(diaminomethylideneamino)propyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 11845450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).