(1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C30H31N9O4 — CID 163676664

IUPAC(1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(N=C(N)N)CC3)nc2ncnn12
InChIInChI=1S/C30H31N9O4/c1-15-20-8-9-23(22(20)7-6-21(15)28(42)43)37-27(41)25-12-24(38-30-34-14-35-39(25)30)26(40)33-13-16-2-3-17-4-5-19(36-29(31)32)11-18(17)10-16/h2-3,6-7,10,12,14,19,23H,4-5,8-9,11,13H2,1H3,(H,33,40)(H,37,41)(H,42,43)(H4,31,32,36)/t19?,23-/m0/s1
InChIKeyJHGTYHKRXPWRRZ-BVHINDKJSA-N
MW581.64 g/mol
LogP1.61
Rot. Bonds7

About (1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 163676664) has the molecular formula C30H31N9O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is (1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID163676664
Molecular FormulaC30H31N9O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC Name(1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(N=C(N)N)CC3)nc2ncnn12
InChIInChI=1S/C30H31N9O4/c1-15-20-8-9-23(22(20)7-6-21(15)28(42)43)37-27(41)25-12-24(38-30-34-14-35-39(25)30)26(40)33-13-16-2-3-17-4-5-19(36-29(31)32)11-18(17)10-16/h2-3,6-7,10,12,14,19,23H,4-5,8-9,11,13H2,1H3,(H,33,40)(H,37,41)(H,42,43)(H4,31,32,36)/t19?,23-/m0/s1
InChIKeyJHGTYHKRXPWRRZ-BVHINDKJSA-N
XLogP1.61
TPSA202.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 163676664) is (1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(N=C(N)N)CC3)nc2ncnn12.
What is the InChIKey of (1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is JHGTYHKRXPWRRZ-BVHINDKJSA-N. The full InChI is InChI=1S/C30H31N9O4/c1-15-20-8-9-23(22(20)7-6-21(15)28(42)43)37-27(41)25-12-24(38-30-34-14-35-39(25)30)26(40)33-13-16-2-3-17-4-5-19(36-29(31)32)11-18(17)10-16/h2-3,6-7,10,12,14,19,23H,4-5,8-9,11,13H2,1H3,(H,33,40)(H,37,41)(H,42,43)(H4,31,32,36)/t19?,23-/m0/s1.
What are the key properties of (1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 581.64 g/mol, XLogP of 1.61, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[[7-(diaminomethylideneamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 163676664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).