(2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide

C33H58N12O10 — CID 67420548

IUPAC(2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C33H58N12O10/c34-12-3-1-6-22(35)31(52)42-20-26(47)43-24(8-5-14-41-33(37)38)32(53)44-23(30(36)51)7-2-4-13-39-27(48)21-55-19-18-54-17-15-40-25(46)11-16-45-28(49)9-10-29(45)50/h9-10,22-24H,1-8,11-21,34-35H2,(H2,36,51)(H,39,48)(H,40,46)(H,42,52)(H,43,47)(H,44,53)(H4,37,38,41)/t22-,23-,24-/m0/s1
InChIKeyUKZRWVBJIPZZQB-HJOGWXRNSA-N
MW782.90 g/mol
LogP-5.18
Rot. Bonds31

About (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide

(2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 67420548) has the molecular formula C33H58N12O10 and a molecular weight of 782.90 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
PubChem CID67420548
Molecular FormulaC33H58N12O10
Molecular Weight782.90 g/mol
Exact Mass782.44
IUPAC Name(2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C33H58N12O10/c34-12-3-1-6-22(35)31(52)42-20-26(47)43-24(8-5-14-41-33(37)38)32(53)44-23(30(36)51)7-2-4-13-39-27(48)21-55-19-18-54-17-15-40-25(46)11-16-45-28(49)9-10-29(45)50/h9-10,22-24H,1-8,11-21,34-35H2,(H2,36,51)(H,39,48)(H,40,46)(H,42,52)(H,43,47)(H,44,53)(H4,37,38,41)/t22-,23-,24-/m0/s1
InChIKeyUKZRWVBJIPZZQB-HJOGWXRNSA-N
XLogP-5.18
TPSA360.87 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.90
LogP ≤ 5-5.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide (CID 67420548) is (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide is NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?
The InChIKey is UKZRWVBJIPZZQB-HJOGWXRNSA-N. The full InChI is InChI=1S/C33H58N12O10/c34-12-3-1-6-22(35)31(52)42-20-26(47)43-24(8-5-14-41-33(37)38)32(53)44-23(30(36)51)7-2-4-13-39-27(48)21-55-19-18-54-17-15-40-25(46)11-16-45-28(49)9-10-29(45)50/h9-10,22-24H,1-8,11-21,34-35H2,(H2,36,51)(H,39,48)(H,40,46)(H,42,52)(H,43,47)(H,44,53)(H4,37,38,41)/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide?
(2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 782.90 g/mol, XLogP of -5.18, 31 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 67420548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).