(2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C40H65BrN12O8 — CID 134145547

IUPAC(2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](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)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C40H65BrN12O8/c1-5-23(4)30(34(56)50-28(36(58)59)21-22(2)3)51-37(60)40(16-20-61-31(40)24-12-14-25(41)15-13-24)52-33(55)29-11-8-19-53(29)35(57)27(10-7-18-48-39(45)46)49-32(54)26(42)9-6-17-47-38(43)44/h12-15,22-23,26-31H,5-11,16-21,42H2,1-4H3,(H,49,54)(H,50,56)(H,51,60)(H,52,55)(H,58,59)(H4,43,44,47)(H4,45,46,48)/t23-,26-,27-,28-,29-,30-,31?,40?/m0/s1
InChIKeySNDVFAKLFRYOKC-MJQLLIAXSA-N
MW921.94 g/mol
LogP-0.18
Rot. Bonds23

About (2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 134145547) has the molecular formula C40H65BrN12O8 and a molecular weight of 921.94 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID134145547
Molecular FormulaC40H65BrN12O8
Molecular Weight921.94 g/mol
Exact Mass920.42
IUPAC Name(2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](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)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C40H65BrN12O8/c1-5-23(4)30(34(56)50-28(36(58)59)21-22(2)3)51-37(60)40(16-20-61-31(40)24-12-14-25(41)15-13-24)52-33(55)29-11-8-19-53(29)35(57)27(10-7-18-48-39(45)46)49-32(54)26(42)9-6-17-47-38(43)44/h12-15,22-23,26-31H,5-11,16-21,42H2,1-4H3,(H,49,54)(H,50,56)(H,51,60)(H,52,55)(H,58,59)(H4,43,44,47)(H4,45,46,48)/t23-,26-,27-,28-,29-,30-,31?,40?/m0/s1
InChIKeySNDVFAKLFRYOKC-MJQLLIAXSA-N
XLogP-0.18
TPSA338.06 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.94
LogP ≤ 5-0.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 134145547) is (2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](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)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is SNDVFAKLFRYOKC-MJQLLIAXSA-N. The full InChI is InChI=1S/C40H65BrN12O8/c1-5-23(4)30(34(56)50-28(36(58)59)21-22(2)3)51-37(60)40(16-20-61-31(40)24-12-14-25(41)15-13-24)52-33(55)29-11-8-19-53(29)35(57)27(10-7-18-48-39(45)46)49-32(54)26(42)9-6-17-47-38(43)44/h12-15,22-23,26-31H,5-11,16-21,42H2,1-4H3,(H,49,54)(H,50,56)(H,51,60)(H,52,55)(H,58,59)(H4,43,44,47)(H4,45,46,48)/t23-,26-,27-,28-,29-,30-,31?,40?/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 921.94 g/mol, XLogP of -0.18, 23 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 134145547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).