Sermorelin

C₁₄₉H₂₄₆N₄₄O₄₂S — CID 175687833

About Sermorelin

Sermorelin (PubChem CID 175687833) has the molecular formula C₁₄₉H₂₄₆N₄₄O₄₂S and a molecular weight of 3357.94 g/mol. Its IUPAC name is (3S)-4-[(2S)-1-[(2S,3S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[2-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-iminopentan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-4-methylsulfanylbutan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-3-carboxy-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxypropan-2-yl]imino-3-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxypropylidene]amino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: Sermorelin
• PubChem CID: 175687833
• Molecular Formula: C₁₄₉H₂₄₆N₄₄O₄₂S
• Molecular Weight: 3357.94 g/mol
• Exact Mass: 3355.82
• IUPAC Name: (3S)-4-[(2S)-1-[(2S,3S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[2-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-iminopentan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-4-methylsulfanylbutan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-3-carboxy-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxypropan-2-yl]imino-3-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxypropylidene]amino]-4-hydroxybutanoic acid
• SMILES: [H]/N=C(\O)CC[C@H](/N=C(\O)C/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@@H](/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@@H](/N=C(\O)[C@H](C)/N=C(\O)[C@H](CC(=O)O)/N=C(\O)[C@H](C)/N=C(\O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)[C@@H](C)O)C(C)C)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](CO)/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](CCCCN)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](CC/C(O)=N/[H])/C(O)=N/[C@@H](CC(=O)O)/C(O)=N/[C@H](/C(O)=N/[C@@H](CCSC)/C(O)=N/[C@@H](CO)/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[H])[C@@H](C)CC
• InChI: InChI=1S/C149H246N44O42S/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)/t77-,78-,79-,80-,81-,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-/m0/s1
• InChIKey: WGWPRVFKDLAUQJ-MITYVQBRSA-N
• XLogP: 13.38
• TPSA: 1548.58 Ų
• H-Bond Donors: 56
• H-Bond Acceptors: 47
• Rotatable Bonds: 115
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3357.94
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	56
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of Sermorelin?

The IUPAC name of Sermorelin (CID 175687833) is (3S)-4-[(2S)-1-[(2S,3S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[2-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-iminopentan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-4-methylsulfanylbutan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-3-carboxy-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxypropan-2-yl]imino-3-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxypropylidene]amino]-4-hydroxybutanoic acid.

What is the SMILES notation for Sermorelin?

The canonical SMILES for Sermorelin is [H]/N=C(\O)CC[C@H](/N=C(\O)C/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@@H](/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@@H](/N=C(\O)[C@H](C)/N=C(\O)[C@H](CC(=O)O)/N=C(\O)[C@H](C)/N=C(\O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)[C@@H](C)O)C(C)C)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](CO)/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](CCCCN)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](CC/C(O)=N/[H])/C(O)=N/[C@@H](CC(=O)O)/C(O)=N/[C@H](/C(O)=N/[C@@H](CCSC)/C(O)=N/[C@@H](CO)/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[H])[C@@H](C)CC.

What is the InChIKey of Sermorelin?

The InChIKey is WGWPRVFKDLAUQJ-MITYVQBRSA-N. The full InChI is InChI=1S/C149H246N44O42S/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)/t77-,78-,79-,80-,81-,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-/m0/s1.

What are the key properties of Sermorelin?

Sermorelin has a molecular weight of 3357.94 g/mol, XLogP of 13.38, 115 rotatable bonds, 56 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for Sermorelin is sourced from PubChem (CID 175687833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175687833 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2433 — approved-drug record (CC BY-SA 4.0)

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