(7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid

C85H111N11O15S — CID 122187533

About (7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid

(7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid (PubChem CID 122187533) has the molecular formula C85H111N11O15S and a molecular weight of 1558.95 g/mol. Its IUPAC name is (7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid.

Molecular Properties

• Compound Name: (7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid
• PubChem CID: 122187533
• Molecular Formula: C85H111N11O15S
• Molecular Weight: 1558.95 g/mol
• Exact Mass: 1557.80
• IUPAC Name: (7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@H](CCCCOc4ccc(cc4)C[C@@H](C(=O)O)NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]1C2)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C85H111N11O15S/c1-51(86-9)74(97)92-72(84(3,4)5)81(104)95-49-57-19-16-18-40-111-64-35-29-54(30-36-64)44-69(83(106)107)91-77(100)67(46-56-26-32-60-22-12-14-24-62(60)42-56)90-80(103)71-48-58(50-96(71)82(105)73(85(6,7)8)93-75(98)52(2)87-10)20-15-17-39-110-63-33-27-53(28-34-63)43-68(78(101)94-112(108,109)65-37-38-65)88-76(99)66(89-79(102)70(95)47-57)45-55-25-31-59-21-11-13-23-61(59)41-55/h11-14,21-36,41-42,51-52,57-58,65-73,86-87H,15-20,37-40,43-50H2,1-10H3,(H,88,99)(H,89,102)(H,90,103)(H,91,100)(H,92,97)(H,93,98)(H,94,101)(H,106,107)/t51-,52-,57-,58-,66-,67-,68-,69-,70-,71-,72+,73+/m0/s1
• InChIKey: CKFOYMZCVDNMMV-PNZMQSJLSA-N
• XLogP: 6.72
• TPSA: 358.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1558.95
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid?

The IUPAC name of (7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid (CID 122187533) is (7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid.

What is the SMILES notation for (7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid?

The canonical SMILES for (7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@H](CCCCOc4ccc(cc4)C[C@@H](C(=O)O)NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]1C2)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid?

The InChIKey is CKFOYMZCVDNMMV-PNZMQSJLSA-N. The full InChI is InChI=1S/C85H111N11O15S/c1-51(86-9)74(97)92-72(84(3,4)5)81(104)95-49-57-19-16-18-40-111-64-35-29-54(30-36-64)44-69(83(106)107)91-77(100)67(46-56-26-32-60-22-12-14-24-62(60)42-56)90-80(103)71-48-58(50-96(71)82(105)73(85(6,7)8)93-75(98)52(2)87-10)20-15-17-39-110-63-33-27-53(28-34-63)43-68(78(101)94-112(108,109)65-37-38-65)88-76(99)66(89-79(102)70(95)47-57)45-55-25-31-59-21-11-13-23-61(59)41-55/h11-14,21-36,41-42,51-52,57-58,65-73,86-87H,15-20,37-40,43-50H2,1-10H3,(H,88,99)(H,89,102)(H,90,103)(H,91,100)(H,92,97)(H,93,98)(H,94,101)(H,106,107)/t51-,52-,57-,58-,66-,67-,68-,69-,70-,71-,72+,73+/m0/s1.

What are the key properties of (7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid?

(7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid has a molecular weight of 1558.95 g/mol, XLogP of 6.72, 16 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S,13S,16S,27S,30S,33S,36S)-36-(cyclopropylsulfonylcarbamoyl)-9,29-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-13,33-bis(naphthalen-2-ylmethyl)-11,14,31,34-tetraoxo-2,22-dioxa-9,12,15,29,32,35-hexazapentacyclo[36.2.2.218,21.17,10.127,30]hexatetraconta-1(41),18,20,38(42),39,44-hexaene-16-carboxylic acid is sourced from PubChem (CID 122187533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).