(2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid

C34H54BrN9O7 — CID 134138287

IUPAC(2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)CCOC1c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C34H54BrN9O7/c1-20(2)19-25(31(48)49)42-32(50)34(14-18-51-27(34)21-10-12-22(35)13-11-21)43-29(46)26-9-6-17-44(26)30(47)24(8-5-16-40-33(38)39)41-28(45)23(37)7-3-4-15-36/h10-13,20,23-27H,3-9,14-19,36-37H2,1-2H3,(H,41,45)(H,42,50)(H,43,46)(H,48,49)(H4,38,39,40)/t23-,24-,25-,26-,27?,34?/m0/s1
InChIKeyQNMOGZWJPNDCNG-XFHAQAAWSA-N
MW780.77 g/mol
LogP0.37
Rot. Bonds19

About (2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 134138287) has the molecular formula C34H54BrN9O7 and a molecular weight of 780.77 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid
PubChem CID134138287
Molecular FormulaC34H54BrN9O7
Molecular Weight780.77 g/mol
Exact Mass779.33
IUPAC Name(2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)CCOC1c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C34H54BrN9O7/c1-20(2)19-25(31(48)49)42-32(50)34(14-18-51-27(34)21-10-12-22(35)13-11-21)43-29(46)26-9-6-17-44(26)30(47)24(8-5-16-40-33(38)39)41-28(45)23(37)7-3-4-15-36/h10-13,20,23-27H,3-9,14-19,36-37H2,1-2H3,(H,41,45)(H,42,50)(H,43,46)(H,48,49)(H4,38,39,40)/t23-,24-,25-,26-,27?,34?/m0/s1
InChIKeyQNMOGZWJPNDCNG-XFHAQAAWSA-N
XLogP0.37
TPSA270.58 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.77
LogP ≤ 50.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid (CID 134138287) is (2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)CCOC1c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is QNMOGZWJPNDCNG-XFHAQAAWSA-N. The full InChI is InChI=1S/C34H54BrN9O7/c1-20(2)19-25(31(48)49)42-32(50)34(14-18-51-27(34)21-10-12-22(35)13-11-21)43-29(46)26-9-6-17-44(26)30(47)24(8-5-16-40-33(38)39)41-28(45)23(37)7-3-4-15-36/h10-13,20,23-27H,3-9,14-19,36-37H2,1-2H3,(H,41,45)(H,42,50)(H,43,46)(H,48,49)(H4,38,39,40)/t23-,24-,25-,26-,27?,34?/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 780.77 g/mol, XLogP of 0.37, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromophenyl)-3-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]oxolane-3-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 134138287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).