tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate

C52H71N9O12S — CID 131866623

IUPACtert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C52H71N9O12S/c1-31-32(2)44(33(3)36-28-52(7,8)73-43(31)36)74(69,70)61-49(53)54-25-17-23-37-45(64)56-29-41(62)57-40(27-42(63)72-51(4,5)6)48(67)60-39(26-34-18-11-9-12-19-34)47(66)59-38(46(65)58-37)22-15-16-24-55-50(68)71-30-35-20-13-10-14-21-35/h9-14,18-21,37-40H,15-17,22-30H2,1-8H3,(H,55,68)(H,56,64)(H,57,62)(H,58,65)(H,59,66)(H,60,67)(H3,53,54,61)/t37-,38-,39+,40-/m0/s1
InChIKeyLVNAMIMCNXJVKX-YOEXWAKESA-N
MW1046.26 g/mol
LogP2.84
Rot. Bonds17

About tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate

tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate (PubChem CID 131866623) has the molecular formula C52H71N9O12S and a molecular weight of 1046.26 g/mol. Its IUPAC name is tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
PubChem CID131866623
Molecular FormulaC52H71N9O12S
Molecular Weight1046.26 g/mol
Exact Mass1045.49
IUPAC Nametert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C52H71N9O12S/c1-31-32(2)44(33(3)36-28-52(7,8)73-43(31)36)74(69,70)61-49(53)54-25-17-23-37-45(64)56-29-41(62)57-40(27-42(63)72-51(4,5)6)48(67)60-39(26-34-18-11-9-12-19-34)47(66)59-38(46(65)58-37)22-15-16-24-55-50(68)71-30-35-20-13-10-14-21-35/h9-14,18-21,37-40H,15-17,22-30H2,1-8H3,(H,55,68)(H,56,64)(H,57,62)(H,58,65)(H,59,66)(H,60,67)(H3,53,54,61)/t37-,38-,39+,40-/m0/s1
InChIKeyLVNAMIMCNXJVKX-YOEXWAKESA-N
XLogP2.84
TPSA303.91 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.26
LogP ≤ 52.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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'}

Analyze tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate with MolForge

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Related Compounds

2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
CID 24854527
tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate
CID 10985774
tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate
CID 24854452
tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate
CID 139473340
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
tert-butyl 2-[[(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
CID 11249691
5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 53396252
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;N-cyclohexylcyclohexanamine
CID 121233599
tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 131721787
tert-butyl 2-[(9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-benzyl-3,3-dimethyl-8,11,14,17,20-pentaoxo-2,4-dioxa-7,10,16,19-tetrazaspiro[5.14]icosan-12-yl]acetate
CID 158833926
cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate
CID 177437880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate (CID 131866623) is tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?
The InChIKey is LVNAMIMCNXJVKX-YOEXWAKESA-N. The full InChI is InChI=1S/C52H71N9O12S/c1-31-32(2)44(33(3)36-28-52(7,8)73-43(31)36)74(69,70)61-49(53)54-25-17-23-37-45(64)56-29-41(62)57-40(27-42(63)72-51(4,5)6)48(67)60-39(26-34-18-11-9-12-19-34)47(66)59-38(46(65)58-37)22-15-16-24-55-50(68)71-30-35-20-13-10-14-21-35/h9-14,18-21,37-40H,15-17,22-30H2,1-8H3,(H,55,68)(H,56,64)(H,57,62)(H,58,65)(H,59,66)(H,60,67)(H3,53,54,61)/t37-,38-,39+,40-/m0/s1.
What are the key properties of tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?
tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate has a molecular weight of 1046.26 g/mol, XLogP of 2.84, 17 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate is sourced from PubChem (CID 131866623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).