1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea

C75H93N19O15S — CID 166630112

IUPAC1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O
InChIInChI=1S/C75H93N19O15S/c76-71(77)83-28-8-16-55-66(101)92-57(18-10-30-85-73(80)81)68(103)93-56(17-9-29-84-72(78)79)67(102)91-54(15-6-7-27-86-74(110)88-47-21-24-51-50(38-47)70(105)109-75(51)52-25-22-48(95)39-60(52)108-61-40-49(96)23-26-53(61)75)64(99)82-31-32-106-33-34-107-42-63(98)90-59(36-43-11-2-1-3-12-43)69(104)94-58(65(100)87-41-62(97)89-55)37-44-19-20-45-13-4-5-14-46(45)35-44/h1-5,11-14,19-26,35,38-40,54-59,95-96H,6-10,15-18,27-34,36-37,41-42H2,(H,82,99)(H,87,100)(H,89,97)(H,90,98)(H,91,102)(H,92,101)(H,93,103)(H,94,104)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)(H2,86,88,110)/t54-,55-,56-,57-,58-,59-/m0/s1
InChIKeySCANFJUPLGOPSY-VKVONCCDSA-N
MW1532.75 g/mol
LogP0.74
Rot. Bonds22

About 1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea

1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea (PubChem CID 166630112) has the molecular formula C75H93N19O15S and a molecular weight of 1532.75 g/mol. Its IUPAC name is 1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea.

Molecular Properties

Compound Name1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea
PubChem CID166630112
Molecular FormulaC75H93N19O15S
Molecular Weight1532.75 g/mol
Exact Mass1531.68
IUPAC Name1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O
InChIInChI=1S/C75H93N19O15S/c76-71(77)83-28-8-16-55-66(101)92-57(18-10-30-85-73(80)81)68(103)93-56(17-9-29-84-72(78)79)67(102)91-54(15-6-7-27-86-74(110)88-47-21-24-51-50(38-47)70(105)109-75(51)52-25-22-48(95)39-60(52)108-61-40-49(96)23-26-53(61)75)64(99)82-31-32-106-33-34-107-42-63(98)90-59(36-43-11-2-1-3-12-43)69(104)94-58(65(100)87-41-62(97)89-55)37-44-19-20-45-13-4-5-14-46(45)35-44/h1-5,11-14,19-26,35,38-40,54-59,95-96H,6-10,15-18,27-34,36-37,41-42H2,(H,82,99)(H,87,100)(H,89,97)(H,90,98)(H,91,102)(H,92,101)(H,93,103)(H,94,104)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)(H2,86,88,110)/t54-,55-,56-,57-,58-,59-/m0/s1
InChIKeySCANFJUPLGOPSY-VKVONCCDSA-N
XLogP0.74
TPSA537.01 Ų
H-Bond Donors21
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.75
LogP ≤ 50.74
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1019

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

Analyze 1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea?
The IUPAC name of 1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea (CID 166630112) is 1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea.
What is the SMILES notation for 1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea?
The canonical SMILES for 1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O.
What is the InChIKey of 1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea?
The InChIKey is SCANFJUPLGOPSY-VKVONCCDSA-N. The full InChI is InChI=1S/C75H93N19O15S/c76-71(77)83-28-8-16-55-66(101)92-57(18-10-30-85-73(80)81)68(103)93-56(17-9-29-84-72(78)79)67(102)91-54(15-6-7-27-86-74(110)88-47-21-24-51-50(38-47)70(105)109-75(51)52-25-22-48(95)39-60(52)108-61-40-49(96)23-26-53(61)75)64(99)82-31-32-106-33-34-107-42-63(98)90-59(36-43-11-2-1-3-12-43)69(104)94-58(65(100)87-41-62(97)89-55)37-44-19-20-45-13-4-5-14-46(45)35-44/h1-5,11-14,19-26,35,38-40,54-59,95-96H,6-10,15-18,27-34,36-37,41-42H2,(H,82,99)(H,87,100)(H,89,97)(H,90,98)(H,91,102)(H,92,101)(H,93,103)(H,94,104)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)(H2,86,88,110)/t54-,55-,56-,57-,58-,59-/m0/s1.
What are the key properties of 1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea?
1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea has a molecular weight of 1532.75 g/mol, XLogP of 0.74, 22 rotatable bonds, 21 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-carbamimidamidopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octazacyclotriacont-9-yl]butyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea is sourced from PubChem (CID 166630112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).