(2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid

C28H54N6O11S2 — CID 130367983

IUPAC(2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid
SMILESCCOC(=O)[C@@H](N)CCCCNC(=O)[C@H](CSSC[C@H](NC(=O)OCCOCCOCCOC)C(=O)O)NC(=O)[C@H](N)CCCCN
InChIInChI=1S/C28H54N6O11S2/c1-3-44-27(39)21(31)9-5-7-11-32-25(36)22(33-24(35)20(30)8-4-6-10-29)18-46-47-19-23(26(37)38)34-28(40)45-17-16-43-15-14-42-13-12-41-2/h20-23H,3-19,29-31H2,1-2H3,(H,32,36)(H,33,35)(H,34,40)(H,37,38)/t20-,21+,22+,23+/m1/s1
InChIKeyJRNHHIXINNZZBD-LDVJMBRRSA-N
MW714.90 g/mol
LogP-0.66
Rot. Bonds30

About (2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid

(2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid (PubChem CID 130367983) has the molecular formula C28H54N6O11S2 and a molecular weight of 714.90 g/mol. Its IUPAC name is (2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid
PubChem CID130367983
Molecular FormulaC28H54N6O11S2
Molecular Weight714.90 g/mol
Exact Mass714.33
IUPAC Name(2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid
SMILESCCOC(=O)[C@@H](N)CCCCNC(=O)[C@H](CSSC[C@H](NC(=O)OCCOCCOCCOC)C(=O)O)NC(=O)[C@H](N)CCCCN
InChIInChI=1S/C28H54N6O11S2/c1-3-44-27(39)21(31)9-5-7-11-32-25(36)22(33-24(35)20(30)8-4-6-10-29)18-46-47-19-23(26(37)38)34-28(40)45-17-16-43-15-14-42-13-12-41-2/h20-23H,3-19,29-31H2,1-2H3,(H,32,36)(H,33,35)(H,34,40)(H,37,38)/t20-,21+,22+,23+/m1/s1
InChIKeyJRNHHIXINNZZBD-LDVJMBRRSA-N
XLogP-0.66
TPSA265.88 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.90
LogP ≤ 5-0.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2S)-2,6-diamino-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 141222319
2-(2-methoxyethoxy)ethyl 2,6-diaminohexanoate
CID 162501240
(2S)-2,6-diamino-N-[2-(2-propoxyethoxy)ethyl]hexanamide
CID 58954613
tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane
CID 159240816
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
9,13-diamino-N-[5-[[9,13-diamino-2-(2,6-diaminohexanoylamino)-8-oxotridecanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]-2-(2,6-diaminohexanoylamino)-8-oxotridecanamide
CID 161376638
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
CID 135363859
2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide
CID 147098057
(2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 89221627
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 163196517
2-amino-N-[4-(2-methoxyethoxy)butyl]hexanamide
CID 115753308
(2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
CID 88869320

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid (CID 130367983) is (2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid is CCOC(=O)[C@@H](N)CCCCNC(=O)[C@H](CSSC[C@H](NC(=O)OCCOCCOCCOC)C(=O)O)NC(=O)[C@H](N)CCCCN.
What is the InChIKey of (2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid?
The InChIKey is JRNHHIXINNZZBD-LDVJMBRRSA-N. The full InChI is InChI=1S/C28H54N6O11S2/c1-3-44-27(39)21(31)9-5-7-11-32-25(36)22(33-24(35)20(30)8-4-6-10-29)18-46-47-19-23(26(37)38)34-28(40)45-17-16-43-15-14-42-13-12-41-2/h20-23H,3-19,29-31H2,1-2H3,(H,32,36)(H,33,35)(H,34,40)(H,37,38)/t20-,21+,22+,23+/m1/s1.
What are the key properties of (2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid?
(2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid has a molecular weight of 714.90 g/mol, XLogP of -0.66, 30 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-3-[[(5S)-5-amino-6-ethoxy-6-oxohexyl]amino]-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-oxopropyl]disulfanyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoic acid is sourced from PubChem (CID 130367983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).