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

C19H29N7O5 — CID 70701975

IUPAC(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide
SMILESCCNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
InChIInChI=1S/C19H29N7O5/c1-3-22-17(28)16(11-13-6-8-14(9-7-13)26(30)31)25-18(29)15(24-12(2)27)5-4-10-23-19(20)21/h6-9,15-16H,3-5,10-11H2,1-2H3,(H,22,28)(H,24,27)(H,25,29)(H4,20,21,23)/t15-,16-/m0/s1
InChIKeyXAWFYBHRCWOHHQ-HOTGVXAUSA-N
MW435.49 g/mol
LogP-0.68
Rot. Bonds12

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

(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide (PubChem CID 70701975) has the molecular formula C19H29N7O5 and a molecular weight of 435.49 g/mol. Its IUPAC name is (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide
PubChem CID70701975
Molecular FormulaC19H29N7O5
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide
SMILESCCNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
InChIInChI=1S/C19H29N7O5/c1-3-22-17(28)16(11-13-6-8-14(9-7-13)26(30)31)25-18(29)15(24-12(2)27)5-4-10-23-19(20)21/h6-9,15-16H,3-5,10-11H2,1-2H3,(H,22,28)(H,24,27)(H,25,29)(H4,20,21,23)/t15-,16-/m0/s1
InChIKeyXAWFYBHRCWOHHQ-HOTGVXAUSA-N
XLogP-0.68
TPSA194.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide (CID 70701975) is (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide is CCNC(=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-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide?
The InChIKey is XAWFYBHRCWOHHQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H29N7O5/c1-3-22-17(28)16(11-13-6-8-14(9-7-13)26(30)31)25-18(29)15(24-12(2)27)5-4-10-23-19(20)21/h6-9,15-16H,3-5,10-11H2,1-2H3,(H,22,28)(H,24,27)(H,25,29)(H4,20,21,23)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide?
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-1-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide has a molecular weight of 435.49 g/mol, XLogP of -0.68, 12 rotatable bonds, 5 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-(ethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 70701975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).