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

C34H54BrN11O7 — CID 134143837

IUPAC(2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)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)CCCN=C(N)N)CCOC1c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C34H54BrN11O7/c1-19(2)18-24(30(50)51)44-31(52)34(13-17-53-26(34)20-9-11-21(35)12-10-20)45-28(48)25-8-5-16-46(25)29(49)23(7-4-15-42-33(39)40)43-27(47)22(36)6-3-14-41-32(37)38/h9-12,19,22-26H,3-8,13-18,36H2,1-2H3,(H,43,47)(H,44,52)(H,45,48)(H,50,51)(H4,37,38,41)(H4,39,40,42)/t22-,23-,24-,25-,26?,34?/m0/s1
InChIKeyLRYOSYNIIZNWRV-QILQOVKBSA-N
MW808.78 g/mol
LogP-0.71
Rot. Bonds19

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

(2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 134143837) has the molecular formula C34H54BrN11O7 and a molecular weight of 808.78 g/mol. Its IUPAC name is (2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid
PubChem CID134143837
Molecular FormulaC34H54BrN11O7
Molecular Weight808.78 g/mol
Exact Mass807.34
IUPAC Name(2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)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)CCCN=C(N)N)CCOC1c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C34H54BrN11O7/c1-19(2)18-24(30(50)51)44-31(52)34(13-17-53-26(34)20-9-11-21(35)12-10-20)45-28(48)25-8-5-16-46(25)29(49)23(7-4-15-42-33(39)40)43-27(47)22(36)6-3-14-41-32(37)38/h9-12,19,22-26H,3-8,13-18,36H2,1-2H3,(H,43,47)(H,44,52)(H,45,48)(H,50,51)(H4,37,38,41)(H4,39,40,42)/t22-,23-,24-,25-,26?,34?/m0/s1
InChIKeyLRYOSYNIIZNWRV-QILQOVKBSA-N
XLogP-0.71
TPSA308.96 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.78
LogP ≤ 5-0.71
H-Bond Donors ≤ 59
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-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid (CID 134143837) is (2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)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)CCCN=C(N)N)CCOC1c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is LRYOSYNIIZNWRV-QILQOVKBSA-N. The full InChI is InChI=1S/C34H54BrN11O7/c1-19(2)18-24(30(50)51)44-31(52)34(13-17-53-26(34)20-9-11-21(35)12-10-20)45-28(48)25-8-5-16-46(25)29(49)23(7-4-15-42-33(39)40)43-27(47)22(36)6-3-14-41-32(37)38/h9-12,19,22-26H,3-8,13-18,36H2,1-2H3,(H,43,47)(H,44,52)(H,45,48)(H,50,51)(H4,37,38,41)(H4,39,40,42)/t22-,23-,24-,25-,26?,34?/m0/s1.
What are the key properties of (2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 808.78 g/mol, XLogP of -0.71, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 134143837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).