2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid

2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid (PubChem CID 162301431) has the molecular formula C82H119N19O20S2 and a molecular weight of 1755.10 g/mol. Its IUPAC name is 2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid.

Molecular Properties

Compound Name	2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid
PubChem CID	162301431
Molecular Formula	C82H119N19O20S2
Molecular Weight	1755.10 g/mol
Exact Mass	1753.83
IUPAC Name	2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid
SMILES	CC[C@@H]1CC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CCN)CSCCC(=O)N2CCN(CN(C)C2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
InChI	InChI=1S/C82H119N19O20S2/c1-11-49-33-63(104)72(48(8)102)96-76(115)52(34-62(103)46(6)88-65(106)39-98(10)66(107)22-25-83)40-122-29-23-67(108)99-27-28-100(43-97(9)42-99)68(109)24-30-123-41-60(73(84)112)93-80(119)61-21-16-26-101(61)82(121)71(45(4)5)95-78(117)57(31-50-36-85-55-19-14-12-17-53(50)55)90-64(105)38-87-77(116)59(35-69(110)111)92-81(120)70(44(2)3)94-79(118)58(91-74(113)47(7)89-75(49)114)32-51-37-86-56-20-15-13-18-54(51)56/h12-15,17-20,36-37,44-49,52,57-61,70-72,85-86,102H,11,16,21-35,38-43,83H2,1-10H3,(H2,84,112)(H,87,116)(H,88,106)(H,89,114)(H,90,105)(H,91,113)(H,92,120)(H,93,119)(H,94,118)(H,95,117)(H,96,115)(H,110,111)/t46-,47-,48+,49+,52-,57-,58-,59-,60-,61-,70-,71-,72-/m0/s1
InChIKey	VCYMLSGLHZUELF-YHFLWRSJSA-N
XLogP	-2.26
TPSA	567.84 Å²
H-Bond Donors	16
H-Bond Acceptors	23
Rotatable Bonds	19
Heavy Atoms	123
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1755.10
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Analyze 2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid?

The IUPAC name of 2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid (CID 162301431) is 2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid.

What is the SMILES notation for 2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid?

The canonical SMILES for 2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid is CC[C@@H]1CC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CCN)CSCCC(=O)N2CCN(CN(C)C2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of 2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid?

The InChIKey is VCYMLSGLHZUELF-YHFLWRSJSA-N. The full InChI is InChI=1S/C82H119N19O20S2/c1-11-49-33-63(104)72(48(8)102)96-76(115)52(34-62(103)46(6)88-65(106)39-98(10)66(107)22-25-83)40-122-29-23-67(108)99-27-28-100(43-97(9)42-99)68(109)24-30-123-41-60(73(84)112)93-80(119)61-21-16-26-101(61)82(121)71(45(4)5)95-78(117)57(31-50-36-85-55-19-14-12-17-53(50)55)90-64(105)38-87-77(116)59(35-69(110)111)92-81(120)70(44(2)3)94-79(118)58(91-74(113)47(7)89-75(49)114)32-51-37-86-56-20-15-13-18-54(51)56/h12-15,17-20,36-37,44-49,52,57-61,70-72,85-86,102H,11,16,21-35,38-43,83H2,1-10H3,(H2,84,112)(H,87,116)(H,88,106)(H,89,114)(H,90,105)(H,91,113)(H,92,120)(H,93,119)(H,94,118)(H,95,117)(H,96,115)(H,110,111)/t46-,47-,48+,49+,52-,57-,58-,59-,60-,61-,70-,71-,72-/m0/s1.

What are the key properties of 2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid?

Where does this data come from?

All data for 2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid is sourced from PubChem (CID 162301431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).