(4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid

C72H96N16O14 — CID 118429216

About (4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid

(4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid (PubChem CID 118429216) has the molecular formula C72H96N16O14 and a molecular weight of 1409.66 g/mol. Its IUPAC name is (4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid.

Molecular Properties

• Compound Name: (4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid
• PubChem CID: 118429216
• Molecular Formula: C72H96N16O14
• Molecular Weight: 1409.66 g/mol
• Exact Mass: 1408.73
• IUPAC Name: (4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)CCC[C@H](C(=O)O)NC(=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)CCC[C@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]21)C(C)(C)C
• InChI: InChI=1S/C72H96N16O14/c1-41(73-9)61(89)79-59(71(3,4)5)67(95)87-31-27-55-57(87)65(93)77-53(35-43-23-25-45-17-11-13-19-47(45)33-43)63(91)75-51(69(97)98)21-15-30-86-38-50(82-84-86)40-102-56-28-32-88(68(96)60(72(6,7)8)80-62(90)42(2)74-10)58(56)66(94)78-54(36-44-24-26-46-18-12-14-20-48(46)34-44)64(92)76-52(70(99)100)22-16-29-85-37-49(39-101-55)81-83-85/h11-14,17-20,23-26,33-34,37-38,41-42,51-60,73-74H,15-16,21-22,27-32,35-36,39-40H2,1-10H3,(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,89)(H,80,90)(H,97,98)(H,99,100)/t41-,42-,51+,52+,53-,54-,55+,56+,57-,58-,59+,60+/m0/s1
• InChIKey: UZIAKDBFVNIMHM-AHKGGJCZSA-N
• XLogP: 2.29
• TPSA: 393.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.66
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid?

The IUPAC name of (4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid (CID 118429216) is (4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid.

What is the SMILES notation for (4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid?

The canonical SMILES for (4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2OCc3cn(nn3)CCC[C@H](C(=O)O)NC(=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)CCC[C@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]21)C(C)(C)C.

What is the InChIKey of (4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid?

The InChIKey is UZIAKDBFVNIMHM-AHKGGJCZSA-N. The full InChI is InChI=1S/C72H96N16O14/c1-41(73-9)61(89)79-59(71(3,4)5)67(95)87-31-27-55-57(87)65(93)77-53(35-43-23-25-45-17-11-13-19-47(45)33-43)63(91)75-51(69(97)98)21-15-30-86-38-50(82-84-86)40-102-56-28-32-88(68(96)60(72(6,7)8)80-62(90)42(2)74-10)58(56)66(94)78-54(36-44-24-26-46-18-12-14-20-48(46)34-44)64(92)76-52(70(99)100)22-16-29-85-37-49(39-101-55)81-83-85/h11-14,17-20,23-26,33-34,37-38,41-42,51-60,73-74H,15-16,21-22,27-32,35-36,39-40H2,1-10H3,(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,89)(H,80,90)(H,97,98)(H,99,100)/t41-,42-,51+,52+,53-,54-,55+,56+,57-,58-,59+,60+/m0/s1.

What are the key properties of (4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid?

(4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid has a molecular weight of 1409.66 g/mol, XLogP of 2.29, 14 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8S,11S,14R,24R,28S,31S,34R)-7,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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-14,34-dicarboxylic acid is sourced from PubChem (CID 118429216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).