2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid

C54H60N12O11 — CID 100948316

IUPAC2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)OCc4ccccc4)cc3oc-2c1
InChIInChI=1S/C54H60N12O11/c1-31(61-53(73)75-29-33-13-5-3-6-14-33)46(67)65-41(19-11-25-59-51(55)56)48(69)63-35-21-23-39-43(27-35)77-44-28-36(22-24-40(44)45(39)37-17-9-10-18-38(37)50(71)72)64-49(70)42(20-12-26-60-52(57)58)66-47(68)32(2)62-54(74)76-30-34-15-7-4-8-16-34/h3-10,13-18,21-24,27-28,31-32,41-42H,11-12,19-20,25-26,29-30H2,1-2H3,(H,61,73)(H,62,74)(H,63,69)(H,65,67)(H,66,68)(H,71,72)(H4,55,56,59)(H4,57,58,60)/b64-36+/t31-,32-,41-,42-/m0/s1
InChIKeyYZBGZXAZCYTSNO-LAFQSVIWSA-N
MW1053.15 g/mol
LogP3.98
Rot. Bonds23

About 2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid

2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid (PubChem CID 100948316) has the molecular formula C54H60N12O11 and a molecular weight of 1053.15 g/mol. Its IUPAC name is 2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid
PubChem CID100948316
Molecular FormulaC54H60N12O11
Molecular Weight1053.15 g/mol
Exact Mass1052.45
IUPAC Name2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)OCc4ccccc4)cc3oc-2c1
InChIInChI=1S/C54H60N12O11/c1-31(61-53(73)75-29-33-13-5-3-6-14-33)46(67)65-41(19-11-25-59-51(55)56)48(69)63-35-21-23-39-43(27-35)77-44-28-36(22-24-40(44)45(39)37-17-9-10-18-38(37)50(71)72)64-49(70)42(20-12-26-60-52(57)58)66-47(68)32(2)62-54(74)76-30-34-15-7-4-8-16-34/h3-10,13-18,21-24,27-28,31-32,41-42H,11-12,19-20,25-26,29-30H2,1-2H3,(H,61,73)(H,62,74)(H,63,69)(H,65,67)(H,66,68)(H,71,72)(H4,55,56,59)(H4,57,58,60)/b64-36+/t31-,32-,41-,42-/m0/s1
InChIKeyYZBGZXAZCYTSNO-LAFQSVIWSA-N
XLogP3.98
TPSA372.63 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.15
LogP ≤ 53.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid with MolForge

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Related Compounds

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 94865727
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 102601636
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 124587468
(4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 175766297
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate
CID 176526778
acetic acid;benzyl N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;methane
CID 172873446
[7-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid
CID 167213622
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 54472666
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 91493904
5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 118213770
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 67601662
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 10009795

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid (CID 100948316) is 2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)OCc4ccccc4)cc3oc-2c1.
What is the InChIKey of 2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid?
The InChIKey is YZBGZXAZCYTSNO-LAFQSVIWSA-N. The full InChI is InChI=1S/C54H60N12O11/c1-31(61-53(73)75-29-33-13-5-3-6-14-33)46(67)65-41(19-11-25-59-51(55)56)48(69)63-35-21-23-39-43(27-35)77-44-28-36(22-24-40(44)45(39)37-17-9-10-18-38(37)50(71)72)64-49(70)42(20-12-26-60-52(57)58)66-47(68)32(2)62-54(74)76-30-34-15-7-4-8-16-34/h3-10,13-18,21-24,27-28,31-32,41-42H,11-12,19-20,25-26,29-30H2,1-2H3,(H,61,73)(H,62,74)(H,63,69)(H,65,67)(H,66,68)(H,71,72)(H4,55,56,59)(H4,57,58,60)/b64-36+/t31-,32-,41-,42-/m0/s1.
What are the key properties of 2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid?
2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid has a molecular weight of 1053.15 g/mol, XLogP of 3.98, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 100948316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).