(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide

C21H33N7O5 — CID 66553544

IUPAC(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide
SMILESCCN(CC)C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
InChIInChI=1S/C21H33N7O5/c1-4-27(5-2)20(31)18(13-15-8-10-16(11-9-15)28(32)33)26-19(30)17(25-14(3)29)7-6-12-24-21(22)23/h8-11,17-18H,4-7,12-13H2,1-3H3,(H,25,29)(H,26,30)(H4,22,23,24)/t17-,18-/m0/s1
InChIKeyDDVRELSQBWTGRE-ROUUACIJSA-N
MW463.54 g/mol
LogP0.05
Rot. Bonds13

About (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide

(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide (PubChem CID 66553544) has the molecular formula C21H33N7O5 and a molecular weight of 463.54 g/mol. Its IUPAC name is (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide
PubChem CID66553544
Molecular FormulaC21H33N7O5
Molecular Weight463.54 g/mol
Exact Mass463.25
IUPAC Name(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide
SMILESCCN(CC)C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
InChIInChI=1S/C21H33N7O5/c1-4-27(5-2)20(31)18(13-15-8-10-16(11-9-15)28(32)33)26-19(30)17(25-14(3)29)7-6-12-24-21(22)23/h8-11,17-18H,4-7,12-13H2,1-3H3,(H,25,29)(H,26,30)(H4,22,23,24)/t17-,18-/m0/s1
InChIKeyDDVRELSQBWTGRE-ROUUACIJSA-N
XLogP0.05
TPSA186.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[3-(4-nitrophenyl)propyl]amino]-2-oxoethyl]pentanamide
CID 14485216
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]ethyl]pentanamide
CID 14485222
(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoic acid
CID 175800038
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 164610510
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 10461566
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
[4-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(ethylamino)-3-oxopropyl]phenyl]boronic acid
CID 70701974
(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide
CID 71524227
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 14999608
(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide
CID 10326658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide (CID 66553544) is (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide is CCN(CC)C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide?
The InChIKey is DDVRELSQBWTGRE-ROUUACIJSA-N. The full InChI is InChI=1S/C21H33N7O5/c1-4-27(5-2)20(31)18(13-15-8-10-16(11-9-15)28(32)33)26-19(30)17(25-14(3)29)7-6-12-24-21(22)23/h8-11,17-18H,4-7,12-13H2,1-3H3,(H,25,29)(H,26,30)(H4,22,23,24)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide?
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide has a molecular weight of 463.54 g/mol, XLogP of 0.05, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(diethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 66553544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).