(2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide

C34H56N12O4 — CID 70228331

IUPAC(2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCNC(N)N)NN[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C34H56N12O4/c1-21(2)18-27(32(50)44-25(10-6-16-41-33(37)38)29(48)28(47)19-22-8-4-3-5-9-22)46-45-26(11-7-17-42-34(39)40)31(49)43-20-23-12-14-24(15-13-23)30(35)36/h3-5,8-9,12-15,21,25-27,33-34,41-42,45-46H,6-7,10-11,16-20,37-40H2,1-2H3,(H3,35,36)(H,43,49)(H,44,50)/t25-,26-,27-/m0/s1
InChIKeyLRPUWZDXRNOTIS-QKDODKLFSA-N
MW696.90 g/mol
LogP-1.53
Rot. Bonds25

About (2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide

(2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide (PubChem CID 70228331) has the molecular formula C34H56N12O4 and a molecular weight of 696.90 g/mol. Its IUPAC name is (2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide
PubChem CID70228331
Molecular FormulaC34H56N12O4
Molecular Weight696.90 g/mol
Exact Mass696.45
IUPAC Name(2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCNC(N)N)NN[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C34H56N12O4/c1-21(2)18-27(32(50)44-25(10-6-16-41-33(37)38)29(48)28(47)19-22-8-4-3-5-9-22)46-45-26(11-7-17-42-34(39)40)31(49)43-20-23-12-14-24(15-13-23)30(35)36/h3-5,8-9,12-15,21,25-27,33-34,41-42,45-46H,6-7,10-11,16-20,37-40H2,1-2H3,(H3,35,36)(H,43,49)(H,44,50)/t25-,26-,27-/m0/s1
InChIKeyLRPUWZDXRNOTIS-QKDODKLFSA-N
XLogP-1.53
TPSA294.41 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 5-1.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide
CID 90191750
4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide
CID 90191796
(2R)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 56670442
(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen
CID 158014415
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide
CID 156851553
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide
CID 159029340
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 56683904
(2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen
CID 158810034

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide (CID 70228331) is (2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCNC(N)N)NN[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)C(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide?
The InChIKey is LRPUWZDXRNOTIS-QKDODKLFSA-N. The full InChI is InChI=1S/C34H56N12O4/c1-21(2)18-27(32(50)44-25(10-6-16-41-33(37)38)29(48)28(47)19-22-8-4-3-5-9-22)46-45-26(11-7-17-42-34(39)40)31(49)43-20-23-12-14-24(15-13-23)30(35)36/h3-5,8-9,12-15,21,25-27,33-34,41-42,45-46H,6-7,10-11,16-20,37-40H2,1-2H3,(H3,35,36)(H,43,49)(H,44,50)/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide?
(2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide has a molecular weight of 696.90 g/mol, XLogP of -1.53, 25 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide is sourced from PubChem (CID 70228331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).