Secretin human
C130H220N44O40 — CID 71306891
View drug profile → secretin humanData last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4S)-5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C130H220N44O40/c1-60(2)43-81(120(208)173-100(66(13)14)103(134)191)153-95(183)54-149-106(194)77(31-35-92(132)180)159-116(204)84(46-63(7)8)166-118(206)85(47-64(9)10)164-111(199)75(29-23-41-146-129(139)140)155-113(201)79(32-36-93(133)181)160-117(205)83(45-62(5)6)162-110(198)73(27-21-39-144-127(135)136)154-104(192)67(15)152-94(182)53-148-107(195)78(33-37-97(185)186)158-109(197)74(28-22-40-145-128(137)138)156-115(203)82(44-61(3)4)163-112(200)76(30-24-42-147-130(141)142)157-122(210)90(57-176)170-119(207)86(48-65(11)12)165-114(202)80(34-38-98(187)188)161-123(211)91(58-177)171-126(214)102(69(17)179)174-121(209)87(49-70-25-19-18-20-26-70)168-125(213)101(68(16)178)172-96(184)55-150-108(196)88(51-99(189)190)167-124(212)89(56-175)169-105(193)72(131)50-71-52-143-59-151-71/h18-20,25-26,52,59-69,72-91,100-102,175-179H,21-24,27-51,53-58,131H2,1-17H3,(H2,132,180)(H2,133,181)(H2,134,191)(H,143,151)(H,148,195)(H,149,194)(H,150,196)(H,152,182)(H,153,183)(H,154,192)(H,155,201)(H,156,203)(H,157,210)(H,158,197)(H,159,204)(H,160,205)(H,161,211)(H,162,198)(H,163,200)(H,164,199)(H,165,202)(H,166,206)(H,167,212)(H,168,213)(H,169,193)(H,170,207)(H,171,214)(H,172,184)(H,173,208)(H,174,209)(H,185,186)(H,187,188)(H,189,190)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)/t67-,68+,69+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,100-,101-,102-/m0/s1
InChIKeyOWMZNFCDEHGFEP-NFBCVYDUSA-N
MW3039.46 g/mol
LogP-17.01
Rot. Bonds105
About Secretin human
Secretin human (PubChem CID 71306891) has the molecular formula C130H220N44O40 and a molecular weight of 3039.46 g/mol. Its IUPAC name is (4S)-5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | Secretin human |
|---|---|
| PubChem CID | 71306891 |
| Molecular Formula | C130H220N44O40 |
| Molecular Weight | 3039.46 g/mol |
| Exact Mass | 3037.65 |
| IUPAC Name | (4S)-5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C |
| InChI | InChI=1S/C130H220N44O40/c1-60(2)43-81(120(208)173-100(66(13)14)103(134)191)153-95(183)54-149-106(194)77(31-35-92(132)180)159-116(204)84(46-63(7)8)166-118(206)85(47-64(9)10)164-111(199)75(29-23-41-146-129(139)140)155-113(201)79(32-36-93(133)181)160-117(205)83(45-62(5)6)162-110(198)73(27-21-39-144-127(135)136)154-104(192)67(15)152-94(182)53-148-107(195)78(33-37-97(185)186)158-109(197)74(28-22-40-145-128(137)138)156-115(203)82(44-61(3)4)163-112(200)76(30-24-42-147-130(141)142)157-122(210)90(57-176)170-119(207)86(48-65(11)12)165-114(202)80(34-38-98(187)188)161-123(211)91(58-177)171-126(214)102(69(17)179)174-121(209)87(49-70-25-19-18-20-26-70)168-125(213)101(68(16)178)172-96(184)55-150-108(196)88(51-99(189)190)167-124(212)89(56-175)169-105(193)72(131)50-71-52-143-59-151-71/h18-20,25-26,52,59-69,72-91,100-102,175-179H,21-24,27-51,53-58,131H2,1-17H3,(H2,132,180)(H2,133,181)(H2,134,191)(H,143,151)(H,148,195)(H,149,194)(H,150,196)(H,152,182)(H,153,183)(H,154,192)(H,155,201)(H,156,203)(H,157,210)(H,158,197)(H,159,204)(H,160,205)(H,161,211)(H,162,198)(H,163,200)(H,164,199)(H,165,202)(H,166,206)(H,167,212)(H,168,213)(H,169,193)(H,170,207)(H,171,214)(H,172,184)(H,173,208)(H,174,209)(H,185,186)(H,187,188)(H,189,190)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)/t67-,68+,69+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,100-,101-,102-/m0/s1 |
| InChIKey | OWMZNFCDEHGFEP-NFBCVYDUSA-N |
| XLogP | -17.01 |
| TPSA | 1401.22 Ų |
| H-Bond Donors | 51 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 105 |
| Heavy Atoms | 214 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3039.46 |
| LogP ≤ 5 | -17.01 |
| H-Bond Donors ≤ 5 | 51 |
| H-Bond Acceptors ≤ 10 | 43 |
Related Compounds
Frequently Asked Questions
What is the IUPAC name of Secretin human?
The IUPAC name of Secretin human (CID 71306891) is (4S)-5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for Secretin human?
The canonical SMILES for Secretin human is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of Secretin human?
The InChIKey is OWMZNFCDEHGFEP-NFBCVYDUSA-N. The full InChI is InChI=1S/C130H220N44O40/c1-60(2)43-81(120(208)173-100(66(13)14)103(134)191)153-95(183)54-149-106(194)77(31-35-92(132)180)159-116(204)84(46-63(7)8)166-118(206)85(47-64(9)10)164-111(199)75(29-23-41-146-129(139)140)155-113(201)79(32-36-93(133)181)160-117(205)83(45-62(5)6)162-110(198)73(27-21-39-144-127(135)136)154-104(192)67(15)152-94(182)53-148-107(195)78(33-37-97(185)186)158-109(197)74(28-22-40-145-128(137)138)156-115(203)82(44-61(3)4)163-112(200)76(30-24-42-147-130(141)142)157-122(210)90(57-176)170-119(207)86(48-65(11)12)165-114(202)80(34-38-98(187)188)161-123(211)91(58-177)171-126(214)102(69(17)179)174-121(209)87(49-70-25-19-18-20-26-70)168-125(213)101(68(16)178)172-96(184)55-150-108(196)88(51-99(189)190)167-124(212)89(56-175)169-105(193)72(131)50-71-52-143-59-151-71/h18-20,25-26,52,59-69,72-91,100-102,175-179H,21-24,27-51,53-58,131H2,1-17H3,(H2,132,180)(H2,133,181)(H2,134,191)(H,143,151)(H,148,195)(H,149,194)(H,150,196)(H,152,182)(H,153,183)(H,154,192)(H,155,201)(H,156,203)(H,157,210)(H,158,197)(H,159,204)(H,160,205)(H,161,211)(H,162,198)(H,163,200)(H,164,199)(H,165,202)(H,166,206)(H,167,212)(H,168,213)(H,169,193)(H,170,207)(H,171,214)(H,172,184)(H,173,208)(H,174,209)(H,185,186)(H,187,188)(H,189,190)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)/t67-,68+,69+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,100-,101-,102-/m0/s1.
What are the key properties of Secretin human?
Secretin human has a molecular weight of 3039.46 g/mol, XLogP of -17.01, 105 rotatable bonds, 51 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for Secretin human is sourced from PubChem (CID 71306891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules: S · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 71306891 — identifiers, structure, computed properties (public domain)
- DrugCentral drug card 2548 — approved-drug record (CC BY-SA 4.0)
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