(2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid

C36H58N12O9 — CID 132547200

IUPAC(2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CCO[C@@H]1c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C36H58N12O9/c1-20(2)18-25(32(54)55)45-27(50)19-44-33(56)36(13-17-57-28(36)21-9-11-22(49)12-10-21)47-30(52)26-8-5-16-48(26)31(53)24(7-4-15-43-35(40)41)46-29(51)23(37)6-3-14-42-34(38)39/h9-12,20,23-26,28,49H,3-8,13-19,37H2,1-2H3,(H,44,56)(H,45,50)(H,46,51)(H,47,52)(H,54,55)(H4,38,39,42)(H4,40,41,43)/t23-,24-,25-,26-,28+,36-/m0/s1
InChIKeyITDNHCVOGVXTKF-IYHYXORSSA-N
MW802.93 g/mol
LogP-2.65
Rot. Bonds21

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

(2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 132547200) has the molecular formula C36H58N12O9 and a molecular weight of 802.93 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID132547200
Molecular FormulaC36H58N12O9
Molecular Weight802.93 g/mol
Exact Mass802.44
IUPAC Name(2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CCO[C@@H]1c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C36H58N12O9/c1-20(2)18-25(32(54)55)45-27(50)19-44-33(56)36(13-17-57-28(36)21-9-11-22(49)12-10-21)47-30(52)26-8-5-16-48(26)31(53)24(7-4-15-43-35(40)41)46-29(51)23(37)6-3-14-42-34(38)39/h9-12,20,23-26,28,49H,3-8,13-19,37H2,1-2H3,(H,44,56)(H,45,50)(H,46,51)(H,47,52)(H,54,55)(H4,38,39,42)(H4,40,41,43)/t23-,24-,25-,26-,28+,36-/m0/s1
InChIKeyITDNHCVOGVXTKF-IYHYXORSSA-N
XLogP-2.65
TPSA358.29 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.93
LogP ≤ 5-2.65
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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'}

Analyze (2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 132547200) is (2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CCO[C@@H]1c1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is ITDNHCVOGVXTKF-IYHYXORSSA-N. The full InChI is InChI=1S/C36H58N12O9/c1-20(2)18-25(32(54)55)45-27(50)19-44-33(56)36(13-17-57-28(36)21-9-11-22(49)12-10-21)47-30(52)26-8-5-16-48(26)31(53)24(7-4-15-43-35(40)41)46-29(51)23(37)6-3-14-42-34(38)39/h9-12,20,23-26,28,49H,3-8,13-19,37H2,1-2H3,(H,44,56)(H,45,50)(H,46,51)(H,47,52)(H,54,55)(H4,38,39,42)(H4,40,41,43)/t23-,24-,25-,26-,28+,36-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 802.93 g/mol, XLogP of -2.65, 21 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2R,3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 132547200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).