(2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C84H106N18O14S2 — CID 122187528

About (2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 122187528) has the molecular formula C84H106N18O14S2 and a molecular weight of 1656.02 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 122187528
• Molecular Formula: C84H106N18O14S2
• Molecular Weight: 1656.02 g/mol
• Exact Mass: 1654.76
• IUPAC Name: (2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](NS(=O)(=O)C1CC1)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](NS(=O)(=O)C3CC3)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
• InChI: InChI=1S/C84H106N18O14S2/c1-49(85-9)75(103)91-73(83(3,4)5)81(109)99-45-61-41-69(99)79(107)87-67(37-53-19-25-55-15-11-13-17-57(55)35-53)77(105)89-71(95-117(111,112)65-31-32-65)39-51-23-29-64(30-24-51)116-48-60-44-102(98-94-60)62-42-70(100(46-62)82(110)74(84(6,7)8)92-76(104)50(2)86-10)80(108)88-68(38-54-20-26-56-16-12-14-18-58(56)36-54)78(106)90-72(96-118(113,114)66-33-34-66)40-52-21-27-63(28-22-52)115-47-59-43-101(61)97-93-59/h11-30,35-36,43-44,49-50,61-62,65-74,85-86,95-96H,31-34,37-42,45-48H2,1-10H3,(H,87,107)(H,88,108)(H,89,105)(H,90,106)(H,91,103)(H,92,104)/t49-,50-,61-,62-,67-,68-,69-,70-,71+,72+,73+,74+/m0/s1
• InChIKey: DGGNRWMDAZHIAB-LRNBRBIWSA-N
• XLogP: 4.20
• TPSA: 411.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.02
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 122187528) is (2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](NS(=O)(=O)C1CC1)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](NS(=O)(=O)C3CC3)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is DGGNRWMDAZHIAB-LRNBRBIWSA-N. The full InChI is InChI=1S/C84H106N18O14S2/c1-49(85-9)75(103)91-73(83(3,4)5)81(109)99-45-61-41-69(99)79(107)87-67(37-53-19-25-55-15-11-13-17-57(55)35-53)77(105)89-71(95-117(111,112)65-31-32-65)39-51-23-29-64(30-24-51)116-48-60-44-102(98-94-60)62-42-70(100(46-62)82(110)74(84(6,7)8)92-76(104)50(2)86-10)80(108)88-68(38-54-20-26-56-16-12-14-18-58(56)36-54)78(106)90-72(96-118(113,114)66-33-34-66)40-52-21-27-63(28-22-52)115-47-59-43-101(61)97-93-59/h11-30,35-36,43-44,49-50,61-62,65-74,85-86,95-96H,31-34,37-42,45-48H2,1-10H3,(H,87,107)(H,88,108)(H,89,105)(H,90,106)(H,91,103)(H,92,104)/t49-,50-,61-,62-,67-,68-,69-,70-,71+,72+,73+,74+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 1656.02 g/mol, XLogP of 4.20, 18 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(8S,11S,14S,17R,29S,32S,35S,38R)-17,38-bis(cyclopropylsulfonylamino)-31-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaen-10-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 122187528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).