(2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide

C25H33ClN8O7S — CID 10129292

IUPAC(2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)N(CC/N=C(\N)N[N+](=O)[O-])C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C25H33ClN8O7S/c1-15(2)31(11-9-29-25(28)30-34(38)39)23(36)16(3)32-10-8-21(24(32)37)33(14-22(27)35)42(40,41)20-7-5-17-12-19(26)6-4-18(17)13-20/h4-7,12-13,15-16,21H,8-11,14H2,1-3H3,(H2,27,35)(H3,28,29,30)/t16-,21-/m0/s1
InChIKeyUICCWWPNHQFVSK-KKSFZXQISA-N
MW625.11 g/mol
LogP0.29
Rot. Bonds12

About (2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide

(2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide (PubChem CID 10129292) has the molecular formula C25H33ClN8O7S and a molecular weight of 625.11 g/mol. Its IUPAC name is (2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide
PubChem CID10129292
Molecular FormulaC25H33ClN8O7S
Molecular Weight625.11 g/mol
Exact Mass624.19
IUPAC Name(2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)N(CC/N=C(\N)N[N+](=O)[O-])C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C25H33ClN8O7S/c1-15(2)31(11-9-29-25(28)30-34(38)39)23(36)16(3)32-10-8-21(24(32)37)33(14-22(27)35)42(40,41)20-7-5-17-12-19(26)6-4-18(17)13-20/h4-7,12-13,15-16,21H,8-11,14H2,1-3H3,(H2,27,35)(H3,28,29,30)/t16-,21-/m0/s1
InChIKeyUICCWWPNHQFVSK-KKSFZXQISA-N
XLogP0.29
TPSA214.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.11
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide (CID 10129292) is (2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide is CC(C)N(CC/N=C(\N)N[N+](=O)[O-])C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of (2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide?
The InChIKey is UICCWWPNHQFVSK-KKSFZXQISA-N. The full InChI is InChI=1S/C25H33ClN8O7S/c1-15(2)31(11-9-29-25(28)30-34(38)39)23(36)16(3)32-10-8-21(24(32)37)33(14-22(27)35)42(40,41)20-7-5-17-12-19(26)6-4-18(17)13-20/h4-7,12-13,15-16,21H,8-11,14H2,1-3H3,(H2,27,35)(H3,28,29,30)/t16-,21-/m0/s1.
What are the key properties of (2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide?
(2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide has a molecular weight of 625.11 g/mol, XLogP of 0.29, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[amino(nitramido)methylidene]amino]ethyl]-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 10129292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).