2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid

C57H104N12O12 — CID 122463840

IUPAC2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid
SMILESC/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H]3C[C@@H](CC(CC[C@H](N(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC(C)(C)C)C(C)(C)C)NO)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N32
InChIInChI=1S/C57H104N12O12/c1-53(2,3)34-67(35-54(4,5)6)25-27-68(26-24-66(32-45(73)80-56(10,11)12)33-46(74)81-57(13,14)15)42(55(7,8)9)22-19-37(65-79)28-36-29-38-20-21-41-50(77)63-39(18-17-23-60-52(58)59-16)48(75)61-31-43(70)62-40(30-44(71)72)49(76)64-47(36)51(78)69(38)41/h36-42,47,65,79H,17-35H2,1-16H3,(H,61,75)(H,62,70)(H,63,77)(H,64,76)(H,71,72)(H3,58,59,60)/t36-,37?,38+,39+,40+,41+,42+,47-/m1/s1
InChIKeyMDNCOVHPMSVIDX-PKFZWSCLSA-N
MW1149.53 g/mol
LogP2.35
Rot. Bonds25

About 2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid

2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid (PubChem CID 122463840) has the molecular formula C57H104N12O12 and a molecular weight of 1149.53 g/mol. Its IUPAC name is 2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid
PubChem CID122463840
Molecular FormulaC57H104N12O12
Molecular Weight1149.53 g/mol
Exact Mass1148.79
IUPAC Name2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid
SMILESC/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H]3C[C@@H](CC(CC[C@H](N(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC(C)(C)C)C(C)(C)C)NO)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N32
InChIInChI=1S/C57H104N12O12/c1-53(2,3)34-67(35-54(4,5)6)25-27-68(26-24-66(32-45(73)80-56(10,11)12)33-46(74)81-57(13,14)15)42(55(7,8)9)22-19-37(65-79)28-36-29-38-20-21-41-50(77)63-39(18-17-23-60-52(58)59-16)48(75)61-31-43(70)62-40(30-44(71)72)49(76)64-47(36)51(78)69(38)41/h36-42,47,65,79H,17-35H2,1-16H3,(H,61,75)(H,62,70)(H,63,77)(H,64,76)(H,71,72)(H3,58,59,60)/t36-,37?,38+,39+,40+,41+,42+,47-/m1/s1
InChIKeyMDNCOVHPMSVIDX-PKFZWSCLSA-N
XLogP2.35
TPSA319.00 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.53
LogP ≤ 52.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1S,4S,10S,13R,14S,16S)-14-(aminomethyl)-4-butyl-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid
CID 90249022
trisodium;(2S)-2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-5-[[(1S,4S,10S,13R,14S,16S)-10-(carboxylatomethyl)-4-[3-(diaminomethylideneamino)propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methylamino]-5-oxopentanoate
CID 59866559
N-[[(1S,4S,10S,13R,14S,16S)-4-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-2,5,8,11,20-pentaoxo-10-(2-oxopropyl)-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-14-yl]methyl]butanamide
CID 155632920
tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 58895137
tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
CID 59248182
2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid
CID 155539211
3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
CID 164931460
2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
CID 59782611
tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate
CID 166838439
2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid
CID 10841441
2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid
CID 73108426
2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 11607337

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid (CID 122463840) is 2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid is C/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H]3C[C@@H](CC(CC[C@H](N(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC(C)(C)C)C(C)(C)C)NO)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N32.
What is the InChIKey of 2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid?
The InChIKey is MDNCOVHPMSVIDX-PKFZWSCLSA-N. The full InChI is InChI=1S/C57H104N12O12/c1-53(2,3)34-67(35-54(4,5)6)25-27-68(26-24-66(32-45(73)80-56(10,11)12)33-46(74)81-57(13,14)15)42(55(7,8)9)22-19-37(65-79)28-36-29-38-20-21-41-50(77)63-39(18-17-23-60-52(58)59-16)48(75)61-31-43(70)62-40(30-44(71)72)49(76)64-47(36)51(78)69(38)41/h36-42,47,65,79H,17-35H2,1-16H3,(H,61,75)(H,62,70)(H,63,77)(H,64,76)(H,71,72)(H3,58,59,60)/t36-,37?,38+,39+,40+,41+,42+,47-/m1/s1.
What are the key properties of 2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid?
2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid has a molecular weight of 1149.53 g/mol, XLogP of 2.35, 25 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,10S,13R,14S,16S)-14-[(5S)-5-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-2-(hydroxyamino)-6,6-dimethylheptyl]-4-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11,20-pentaoxo-3,6,9,12,19-pentazatricyclo[11.5.2.016,19]icosan-10-yl]acetic acid is sourced from PubChem (CID 122463840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).