(2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide

C28H51ClN6O8 — CID 158886048

IUPAC(2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide
SMILESCC(=O)CCCCOCCOCCOCCCNC(=O)CC[C@H](N)C(=O)NCC(=O)C[C@@H](CCCN=C(N)N)C(=O)CCl
InChIInChI=1S/C28H51ClN6O8/c1-21(36)6-2-3-12-41-14-16-43-17-15-42-13-5-11-33-26(39)9-8-24(30)27(40)35-20-23(37)18-22(25(38)19-29)7-4-10-34-28(31)32/h22,24H,2-20,30H2,1H3,(H,33,39)(H,35,40)(H4,31,32,34)/t22-,24+/m1/s1
InChIKeyKEDRNZJQXPNWEK-VWNXMTODSA-N
MW635.20 g/mol
LogP-0.04
Rot. Bonds29

About (2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide

(2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide (PubChem CID 158886048) has the molecular formula C28H51ClN6O8 and a molecular weight of 635.20 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide
PubChem CID158886048
Molecular FormulaC28H51ClN6O8
Molecular Weight635.20 g/mol
Exact Mass634.35
IUPAC Name(2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide
SMILESCC(=O)CCCCOCCOCCOCCCNC(=O)CC[C@H](N)C(=O)NCC(=O)C[C@@H](CCCN=C(N)N)C(=O)CCl
InChIInChI=1S/C28H51ClN6O8/c1-21(36)6-2-3-12-41-14-16-43-17-15-42-13-5-11-33-26(39)9-8-24(30)27(40)35-20-23(37)18-22(25(38)19-29)7-4-10-34-28(31)32/h22,24H,2-20,30H2,1H3,(H,33,39)(H,35,40)(H4,31,32,34)/t22-,24+/m1/s1
InChIKeyKEDRNZJQXPNWEK-VWNXMTODSA-N
XLogP-0.04
TPSA227.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
CID 71570171
2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxopentanoic acid
CID 178159241
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
2-amino-N'-[2-(2-aminoethylamino)ethyl]-N-[3-(2-methoxyethoxy)propyl]pentanediamide
CID 155773621
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 86675712
20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid
CID 159500205
(2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid
CID 58249197
N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-6-oxoheptanamide
CID 142462796
2-amino-5-(diaminomethylideneamino)-N-(2-oxo-2-phosphanylethyl)pentanamide;2-methylpropane
CID 178063021
2-amino-5-(diaminomethylideneamino)-N-(2-methylprop-2-enyl)pentanamide;hydron;chloride
CID 90457141
2-[[2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 101098394

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide?
The IUPAC name of (2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide (CID 158886048) is (2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide is CC(=O)CCCCOCCOCCOCCCNC(=O)CC[C@H](N)C(=O)NCC(=O)C[C@@H](CCCN=C(N)N)C(=O)CCl.
What is the InChIKey of (2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide?
The InChIKey is KEDRNZJQXPNWEK-VWNXMTODSA-N. The full InChI is InChI=1S/C28H51ClN6O8/c1-21(36)6-2-3-12-41-14-16-43-17-15-42-13-5-11-33-26(39)9-8-24(30)27(40)35-20-23(37)18-22(25(38)19-29)7-4-10-34-28(31)32/h22,24H,2-20,30H2,1H3,(H,33,39)(H,35,40)(H4,31,32,34)/t22-,24+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide?
(2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide has a molecular weight of 635.20 g/mol, XLogP of -0.04, 29 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4R)-4-(2-chloroacetyl)-7-(diaminomethylideneamino)-2-oxoheptyl]-N'-[3-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]propyl]pentanediamide is sourced from PubChem (CID 158886048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).