4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C35H46N12O6 — CID 10283761

IUPAC4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)CN)c[nH]2)cc1C(=O)NCC1CCC(CNC(=O)c2cc(NC(=O)c3cc(NC(=O)CN)cn3C)cn2C)CC1
InChIInChI=1S/C35H46N12O6/c1-45-18-24(43-32(50)26-8-22(16-38-26)41-30(48)12-36)10-27(45)33(51)39-14-20-4-6-21(7-5-20)15-40-34(52)28-11-25(19-46(28)2)44-35(53)29-9-23(17-47(29)3)42-31(49)13-37/h8-11,16-21,38H,4-7,12-15,36-37H2,1-3H3,(H,39,51)(H,40,52)(H,41,48)(H,42,49)(H,43,50)(H,44,53)
InChIKeyWTQKJNSLQKJJPA-UHFFFAOYSA-N
MW730.83 g/mol
LogP1.30
Rot. Bonds14

About 4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 10283761) has the molecular formula C35H46N12O6 and a molecular weight of 730.83 g/mol. Its IUPAC name is 4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID10283761
Molecular FormulaC35H46N12O6
Molecular Weight730.83 g/mol
Exact Mass730.37
IUPAC Name4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)CN)c[nH]2)cc1C(=O)NCC1CCC(CNC(=O)c2cc(NC(=O)c3cc(NC(=O)CN)cn3C)cn2C)CC1
InChIInChI=1S/C35H46N12O6/c1-45-18-24(43-32(50)26-8-22(16-38-26)41-30(48)12-36)10-27(45)33(51)39-14-20-4-6-21(7-5-20)15-40-34(52)28-11-25(19-46(28)2)44-35(53)29-9-23(17-47(29)3)42-31(49)13-37/h8-11,16-21,38H,4-7,12-15,36-37H2,1-3H3,(H,39,51)(H,40,52)(H,41,48)(H,42,49)(H,43,50)(H,44,53)
InChIKeyWTQKJNSLQKJJPA-UHFFFAOYSA-N
XLogP1.30
TPSA257.22 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.83
LogP ≤ 51.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide with MolForge

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Related Compounds

Distamycin A
CID 3115
Tallimustine
CID 65924
1H-Pyrrole-2-carboxamide, N-(5-(((3-amino-3-iminopropyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)-4-(((4-(formylamino)-1-methyl-1H-pyrrol-2-yl)carbonyl)amino)-1-methyl-, hydrochloride (1:1)
CID 6602691
Brostallicin
CID 6918408
Brostallicin hydrochloride
CID 6918407
Tallimustine hydrochloride
CID 6918104
3-[1-Methyl-4[1-methyl-4[1-methyl-4-[1-methyl-4(alpha-bromoacrylamido)pyrrole-2-carboxamido]pyrrole-2-carboxamido]pyrrole-2-carboxamido]pyrrole-2-carboxamido]propionamidine hydrochloride
CID 9853489
N-(5-(((5-(((3-Amino-3-iminopropyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)-4-(((4-(formylamino)-1-methyl-1H-pyrrol-2-yl)carbonyl)amino)-1H-pyrrole-2-carboxamide monohydrochloride
CID 168156
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 9810778
N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 14526083
Distamin
CID 194211
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-isopropyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2-carboxamide
CID 3009864

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 10283761) is 4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)CN)c[nH]2)cc1C(=O)NCC1CCC(CNC(=O)c2cc(NC(=O)c3cc(NC(=O)CN)cn3C)cn2C)CC1.
What is the InChIKey of 4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is WTQKJNSLQKJJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N12O6/c1-45-18-24(43-32(50)26-8-22(16-38-26)41-30(48)12-36)10-27(45)33(51)39-14-20-4-6-21(7-5-20)15-40-34(52)28-11-25(19-46(28)2)44-35(53)29-9-23(17-47(29)3)42-31(49)13-37/h8-11,16-21,38H,4-7,12-15,36-37H2,1-3H3,(H,39,51)(H,40,52)(H,41,48)(H,42,49)(H,43,50)(H,44,53).
What are the key properties of 4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 730.83 g/mol, XLogP of 1.30, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminoacetyl)amino]-N-[5-[[4-[[[4-[[4-[(2-aminoacetyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]methyl]cyclohexyl]methylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10283761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).