(3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid

C30H47N7O12 — CID 146026002

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C30H47N7O12/c1-21(33-26(39)7-9-45-11-13-47-15-17-49-18-16-48-14-12-46-10-8-32-37-31)28(42)34-22(2)29(43)36-25(19-27(40)41)30(44)35-24-5-3-23(20-38)4-6-24/h3-6,21-22,25,38H,7-20H2,1-2H3,(H,33,39)(H,34,42)(H,35,44)(H,36,43)(H,40,41)/t21-,22-,25-/m0/s1
InChIKeyFYXWRYWMFYMQKH-HWBMXIPRSA-N
MW697.74 g/mol
LogP-0.13
Rot. Bonds28

About (3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid (PubChem CID 146026002) has the molecular formula C30H47N7O12 and a molecular weight of 697.74 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid
PubChem CID146026002
Molecular FormulaC30H47N7O12
Molecular Weight697.74 g/mol
Exact Mass697.33
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C30H47N7O12/c1-21(33-26(39)7-9-45-11-13-47-15-17-49-18-16-48-14-12-46-10-8-32-37-31)28(42)34-22(2)29(43)36-25(19-27(40)41)30(44)35-24-5-3-23(20-38)4-6-24/h3-6,21-22,25,38H,7-20H2,1-2H3,(H,33,39)(H,34,42)(H,35,44)(H,36,43)(H,40,41)/t21-,22-,25-/m0/s1
InChIKeyFYXWRYWMFYMQKH-HWBMXIPRSA-N
XLogP-0.13
TPSA268.84 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.74
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 18644775
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CID 54413974
CID 54413974
CID 59289456
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CID 59440159
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CID 59482978
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CID 67490901

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid (CID 146026002) is (3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid is C[C@H](NC(=O)CCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid?
The InChIKey is FYXWRYWMFYMQKH-HWBMXIPRSA-N. The full InChI is InChI=1S/C30H47N7O12/c1-21(33-26(39)7-9-45-11-13-47-15-17-49-18-16-48-14-12-46-10-8-32-37-31)28(42)34-22(2)29(43)36-25(19-27(40)41)30(44)35-24-5-3-23(20-38)4-6-24/h3-6,21-22,25,38H,7-20H2,1-2H3,(H,33,39)(H,34,42)(H,35,44)(H,36,43)(H,40,41)/t21-,22-,25-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid has a molecular weight of 697.74 g/mol, XLogP of -0.13, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 146026002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).