(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

C34H58N14O8 — CID 155558059

IUPAC(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C(C)C)C(C)C
InChIInChI=1S/C34H58N14O8/c1-18(2)27(47-29(52)21(44-25(50)15-38-5)8-6-10-40-34(36)37)31(54)42-16-26(51)46-28(19(3)4)32(55)45-22(12-20-13-39-17-43-20)33(56)48-11-7-9-23(48)30(53)41-14-24(35)49/h13,17-19,21-23,27-28,38H,6-12,14-16H2,1-5H3,(H2,35,49)(H,39,43)(H,41,53)(H,42,54)(H,44,50)(H,45,55)(H,46,51)(H,47,52)(H4,36,37,40)/t21-,22-,23-,27-,28-/m0/s1
InChIKeyLONHSJPQMVJGLT-ZCBIBPQVSA-N
MW790.93 g/mol
LogP-4.81
Rot. Bonds23

About (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 155558059) has the molecular formula C34H58N14O8 and a molecular weight of 790.93 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID155558059
Molecular FormulaC34H58N14O8
Molecular Weight790.93 g/mol
Exact Mass790.46
IUPAC Name(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C(C)C)C(C)C
InChIInChI=1S/C34H58N14O8/c1-18(2)27(47-29(52)21(44-25(50)15-38-5)8-6-10-40-34(36)37)31(54)42-16-26(51)46-28(19(3)4)32(55)45-22(12-20-13-39-17-43-20)33(56)48-11-7-9-23(48)30(53)41-14-24(35)49/h13,17-19,21-23,27-28,38H,6-12,14-16H2,1-5H3,(H2,35,49)(H,39,43)(H,41,53)(H,42,54)(H,44,50)(H,45,55)(H,46,51)(H,47,52)(H4,36,37,40)/t21-,22-,23-,27-,28-/m0/s1
InChIKeyLONHSJPQMVJGLT-ZCBIBPQVSA-N
XLogP-4.81
TPSA343.11 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.93
LogP ≤ 5-4.81
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide (CID 155558059) is (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide is CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C(C)C)C(C)C.
What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LONHSJPQMVJGLT-ZCBIBPQVSA-N. The full InChI is InChI=1S/C34H58N14O8/c1-18(2)27(47-29(52)21(44-25(50)15-38-5)8-6-10-40-34(36)37)31(54)42-16-26(51)46-28(19(3)4)32(55)45-22(12-20-13-39-17-43-20)33(56)48-11-7-9-23(48)30(53)41-14-24(35)49/h13,17-19,21-23,27-28,38H,6-12,14-16H2,1-5H3,(H2,35,49)(H,39,43)(H,41,53)(H,42,54)(H,44,50)(H,45,55)(H,46,51)(H,47,52)(H4,36,37,40)/t21-,22-,23-,27-,28-/m0/s1.
What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 790.93 g/mol, XLogP of -4.81, 23 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155558059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).