(4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide

C74H102N18O16S2 — CID 118429221

About (4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide

(4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide (PubChem CID 118429221) has the molecular formula C74H102N18O16S2 and a molecular weight of 1563.87 g/mol. Its IUPAC name is (4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide.

Molecular Properties

• Compound Name: (4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide
• PubChem CID: 118429221
• Molecular Formula: C74H102N18O16S2
• Molecular Weight: 1563.87 g/mol
• Exact Mass: 1562.72
• IUPAC Name: (4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)[C@H](C(=O)NS(C)(=O)=O)CCCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc3cn(nn3)[C@H](C(=O)NS(C)(=O)=O)CCCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]21)C(C)(C)C
• InChI: InChI=1S/C74H102N18O16S2/c1-43(75-9)63(93)81-61(73(3,4)5)71(101)89-33-29-57-59(89)69(99)79-53(37-45-25-27-47-19-13-15-21-49(47)35-45)65(95)77-31-17-23-56(68(98)86-110(12,105)106)92-40-52(84-88-92)42-108-58-30-34-90(72(102)62(74(6,7)8)82-64(94)44(2)76-10)60(58)70(100)80-54(38-46-26-28-48-20-14-16-22-50(48)36-46)66(96)78-32-18-24-55(67(97)85-109(11,103)104)91-39-51(41-107-57)83-87-91/h13-16,19-22,25-28,35-36,39-40,43-44,53-62,75-76H,17-18,23-24,29-34,37-38,41-42H2,1-12H3,(H,77,95)(H,78,96)(H,79,99)(H,80,100)(H,81,93)(H,82,94)(H,85,97)(H,86,98)/t43-,44-,53-,54-,55-,56-,57+,58+,59-,60-,61+,62+/m0/s1
• InChIKey: FJGQHCYSBKZATB-ZSHHDKMESA-N
• XLogP: 0.62
• TPSA: 445.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.87
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide?

The IUPAC name of (4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide (CID 118429221) is (4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide.

What is the SMILES notation for (4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide?

The canonical SMILES for (4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)[C@H](C(=O)NS(C)(=O)=O)CCCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc3cn(nn3)[C@H](C(=O)NS(C)(=O)=O)CCCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]21)C(C)(C)C.

What is the InChIKey of (4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide?

The InChIKey is FJGQHCYSBKZATB-ZSHHDKMESA-N. The full InChI is InChI=1S/C74H102N18O16S2/c1-43(75-9)63(93)81-61(73(3,4)5)71(101)89-33-29-57-59(89)69(99)79-53(37-45-25-27-47-19-13-15-21-49(47)35-45)65(95)77-31-17-23-56(68(98)86-110(12,105)106)92-40-52(84-88-92)42-108-58-30-34-90(72(102)62(74(6,7)8)82-64(94)44(2)76-10)60(58)70(100)80-54(38-46-26-28-48-20-14-16-22-50(48)36-46)66(96)78-32-18-24-55(67(97)85-109(11,103)104)91-39-51(41-107-57)83-87-91/h13-16,19-22,25-28,35-36,39-40,43-44,53-62,75-76H,17-18,23-24,29-34,37-38,41-42H2,1-12H3,(H,77,95)(H,78,96)(H,79,99)(H,80,100)(H,81,93)(H,82,94)(H,85,97)(H,86,98)/t43-,44-,53-,54-,55-,56-,57+,58+,59-,60-,61+,62+/m0/s1.

What are the key properties of (4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide?

(4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide has a molecular weight of 1563.87 g/mol, XLogP of 0.62, 16 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8S,11S,17S,24R,28S,31S,37S)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-N,37-N-bis(methylsulfonyl)-11,31-bis(naphthalen-2-ylmethyl)-9,12,29,32-tetraoxo-3,23-dioxa-7,10,13,18,19,20,27,30,33,38,39,40-dodecazapentacyclo[36.2.1.118,21.04,8.024,28]dotetraconta-1(41),19,21(42),39-tetraene-17,37-dicarboxamide is sourced from PubChem (CID 118429221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).