(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide

C38H70N8O6S2 — CID 158439544

IUPAC(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide
SMILESNCCCC[C@H](N)C(=O)CCCCC[C@H](N)C(=O)NCCOc1cc(CS)c(CS)cc1OCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C38H70N8O6S2/c39-17-9-7-11-29(41)33(47)15-5-1-3-13-31(43)37(49)45-19-21-51-35-23-27(25-53)28(26-54)24-36(35)52-22-20-46-38(50)32(44)14-4-2-6-16-34(48)30(42)12-8-10-18-40/h23-24,29-32,53-54H,1-22,25-26,39-44H2,(H,45,49)(H,46,50)/t29-,30-,31-,32-/m0/s1
InChIKeyRGHMTRAWZNNGPZ-YDPTYEFTSA-N
MW799.16 g/mol
LogP2.14
Rot. Bonds34

About (2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide

(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide (PubChem CID 158439544) has the molecular formula C38H70N8O6S2 and a molecular weight of 799.16 g/mol. Its IUPAC name is (2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide.

Molecular Properties

Compound Name(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide
PubChem CID158439544
Molecular FormulaC38H70N8O6S2
Molecular Weight799.16 g/mol
Exact Mass798.49
IUPAC Name(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide
SMILESNCCCC[C@H](N)C(=O)CCCCC[C@H](N)C(=O)NCCOc1cc(CS)c(CS)cc1OCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C38H70N8O6S2/c39-17-9-7-11-29(41)33(47)15-5-1-3-13-31(43)37(49)45-19-21-51-35-23-27(25-53)28(26-54)24-36(35)52-22-20-46-38(50)32(44)14-4-2-6-16-34(48)30(42)12-8-10-18-40/h23-24,29-32,53-54H,1-22,25-26,39-44H2,(H,45,49)(H,46,50)/t29-,30-,31-,32-/m0/s1
InChIKeyRGHMTRAWZNNGPZ-YDPTYEFTSA-N
XLogP2.14
TPSA266.92 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.16
LogP ≤ 52.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide with MolForge

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Related Compounds

(2S)-2,8-diamino-N-[2-[2-[2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethoxy]-4-ethyl-5-(sulfanylmethyl)phenoxy]ethyl]-8-iminooctanamide
CID 159355415
2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide
CID 122440664
S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide
CID 161265487
S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride
CID 158439543
(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
CID 58195957
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
(2S,9S)-2,9-diamino-N-[2-[[6-[2-[[(2S)-2-amino-6-[[(2S)-2,8-diamino-8-iminooctanoyl]amino]hexanoyl]amino]ethoxy]-1,4-dihydro-2,3-benzodithiin-7-yl]oxy]ethyl]-13-(diaminomethylideneamino)-8-oxotridecanamide
CID 158124940
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871
(2S)-2,6-diamino-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 141222319
N-[(5S)-5-amino-15-(3-aminopropylamino)-6-oxopentadecyl]-2-methylpropanamide
CID 58260355

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide?
The IUPAC name of (2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide (CID 158439544) is (2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide.
What is the SMILES notation for (2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide?
The canonical SMILES for (2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide is NCCCC[C@H](N)C(=O)CCCCC[C@H](N)C(=O)NCCOc1cc(CS)c(CS)cc1OCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide?
The InChIKey is RGHMTRAWZNNGPZ-YDPTYEFTSA-N. The full InChI is InChI=1S/C38H70N8O6S2/c39-17-9-7-11-29(41)33(47)15-5-1-3-13-31(43)37(49)45-19-21-51-35-23-27(25-53)28(26-54)24-36(35)52-22-20-46-38(50)32(44)14-4-2-6-16-34(48)30(42)12-8-10-18-40/h23-24,29-32,53-54H,1-22,25-26,39-44H2,(H,45,49)(H,46,50)/t29-,30-,31-,32-/m0/s1.
What are the key properties of (2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide?
(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide has a molecular weight of 799.16 g/mol, XLogP of 2.14, 34 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide is sourced from PubChem (CID 158439544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).