2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C85H133N19O20S — CID 90702722

About 2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 90702722) has the molecular formula C85H133N19O20S and a molecular weight of 1773.18 g/mol. Its IUPAC name is 2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 90702722
• Molecular Formula: C85H133N19O20S
• Molecular Weight: 1773.18 g/mol
• Exact Mass: 1771.97
• IUPAC Name: 2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cn(C(=O)[C@@H](N)CCC(N)=O)c2ccccc12)NC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](NC(=O)CNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC[C@]4(C)C3C[C@H](O)[C@@]21C)C(C)C)C(N)=O
• InChI: InChI=1S/C85H133N19O20S/c1-47(2)32-61(80(121)97-60(77(88)118)21-31-125-9)98-81(122)63(36-54-38-89-46-92-54)96-70(110)40-91-82(123)76(48(3)4)99-78(119)50(6)93-79(120)62(33-51-41-104(64-13-11-10-12-55(51)64)83(124)59(86)17-18-67(87)107)95-68(108)19-14-49(5)56-15-16-57-75-58(37-66(106)85(56,57)8)84(7)22-20-53(34-52(84)35-65(75)105)94-69(109)39-90-71(111)42-100-23-25-101(43-72(112)113)27-29-103(45-74(116)117)30-28-102(26-24-100)44-73(114)115/h10-13,38,41,46-50,52-53,56-63,65-66,75-76,105-106H,14-37,39-40,42-45,86H2,1-9H3,(H2,87,107)(H2,88,118)(H,89,92)(H,90,111)(H,91,123)(H,93,120)(H,94,109)(H,95,108)(H,96,110)(H,97,121)(H,98,122)(H,99,119)(H,112,113)(H,114,115)(H,116,117)/t49-,50+,52+,53+,56-,57?,58?,59+,60+,61+,62+,63+,65?,66+,75?,76+,84+,85-/m1/s1
• InChIKey: FYVFBSUZQGJRQX-LCJQPHFTSA-N
• XLogP: -1.54
• TPSA: 590.10 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 43
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1773.18
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 90702722) is 2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cn(C(=O)[C@@H](N)CCC(N)=O)c2ccccc12)NC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](NC(=O)CNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC[C@]4(C)C3C[C@H](O)[C@@]21C)C(C)C)C(N)=O.

What is the InChIKey of 2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is FYVFBSUZQGJRQX-LCJQPHFTSA-N. The full InChI is InChI=1S/C85H133N19O20S/c1-47(2)32-61(80(121)97-60(77(88)118)21-31-125-9)98-81(122)63(36-54-38-89-46-92-54)96-70(110)40-91-82(123)76(48(3)4)99-78(119)50(6)93-79(120)62(33-51-41-104(64-13-11-10-12-55(51)64)83(124)59(86)17-18-67(87)107)95-68(108)19-14-49(5)56-15-16-57-75-58(37-66(106)85(56,57)8)84(7)22-20-53(34-52(84)35-65(75)105)94-69(109)39-90-71(111)42-100-23-25-101(43-72(112)113)27-29-103(45-74(116)117)30-28-102(26-24-100)44-73(114)115/h10-13,38,41,46-50,52-53,56-63,65-66,75-76,105-106H,14-37,39-40,42-45,86H2,1-9H3,(H2,87,107)(H2,88,118)(H,89,92)(H,90,111)(H,91,123)(H,93,120)(H,94,109)(H,95,108)(H,96,110)(H,97,121)(H,98,122)(H,99,119)(H,112,113)(H,114,115)(H,116,117)/t49-,50+,52+,53+,56-,57?,58?,59+,60+,61+,62+,63+,65?,66+,75?,76+,84+,85-/m1/s1.

What are the key properties of 2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1773.18 g/mol, XLogP of -1.54, 43 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-[[(3S,5S,7R,10S,12S,13R,17R)-17-[(2R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[1-[(2S)-2,5-diamino-5-oxopentanoyl]indol-3-yl]-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 90702722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).